Members of Psi-k are often commissioned to write ‘Scientific Highlight’ articles. The full list of articles published since 1994 is below. Click on the green arrow or the article title to download/view.
September 2024
Electronic structure calculations for muon spectroscopy
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Author: Stephen J. Blundell et al.
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Author: Stephen J. Blundell et al.
GPAW: An open Python package for electronic-structure calculations
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Author: Jens Jørgen Mortensen et al.
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Author: Jens Jørgen Mortensen et al.
CELL: a Python package for cluster expansion with a focus on complex alloys
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Author: Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Huebner, and Claudia Draxl
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Author: Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Huebner, and Claudia Draxl
Non-linear response of solids and nanostructures: a real-time prospective
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Author: Claudio Attaccalite, Davide Sangalli, and Myrta Grüning
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Author: Claudio Attaccalite, Davide Sangalli, and Myrta Grüning
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
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Author: B. Hourahine et al.
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Author: B. Hourahine et al.
The CECAM Electronic Structure Library and the modular software development paradigm
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Author: Micael J. T. Oliveira et al.
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Author: Micael J. T. Oliveira et al.
Atomic Simulation Recipes - a Python framework and library for automated workflows
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Author: Morten Gjerding et al.
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Author: Morten Gjerding et al.
Correlated Delafossites: from Basic Properties to Mott Design
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Author: Frank Lechermann
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Author: Frank Lechermann
Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
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Author: Thomas Olsen et al.
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Author: Thomas Olsen et al.
Recent advances and applications of machine learning in solid-state materials science
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Author: Jonathan Schmidt et al.
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Author: Jonathan Schmidt et al.
Simplified DFT methods for consistent structures and energies of large systems
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Author: Eike Caldeweyher and Jan Gerit Brandenburg
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Author: Eike Caldeweyher and Jan Gerit Brandenburg
Electronic correlations in iron under extreme conditions
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Author: Leonid Pourovskii
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Author: Leonid Pourovskii
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
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Author: Sten Haastrup et al.
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Author: Sten Haastrup et al.
First principles calculation of spin related quantities for point defect qubit research
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Author: Viktor Ivady et al.
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Author: Viktor Ivady et al.
Spin-fluctuation and spin-relaxation effects of single adatoms from first principles
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Author: Julen Ibanez-Azpiroz et al.
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Author: Julen Ibanez-Azpiroz et al.
Magnetic skyrmions: structure, stability, and transport phenomena
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Author: Gustav Bihlmayer et al.
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Author: Gustav Bihlmayer et al.
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
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Author: Paolo Giannozzi et al.
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Author: Paolo Giannozzi et al.
Statistical Data about Density Functional Calculations
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Author: Phivos Mavropoulos and Peter Dederichs
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Author: Phivos Mavropoulos and Peter Dederichs
The Atomic Simulation Environment - A Python library for working with atoms
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Author: Ask Hjorth Larsen et al.
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Author: Ask Hjorth Larsen et al.
Three European Centers of Excellence in Computational Science
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Author: R. M. Nieminen, S. Bonella, L. Drury, M. Scheffler, and E. Molinari
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Author: R. M. Nieminen, S. Bonella, L. Drury, M. Scheffler, and E. Molinari
Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
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Author: Cyril Martins, Markus Aichhorn, and Silke Biermann
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Author: Cyril Martins, Markus Aichhorn, and Silke Biermann
Towards a Common Data Format for Computational Materials Science
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Author: Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko, Fawzi Mohamed, Georg Huhs, Martin Lueders, Micael Oliveira, and Matthias Scheffler
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Author: Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko, Fawzi Mohamed, Georg Huhs, Martin Lueders, Micael Oliveira, and Matthias Scheffler
CO2 Capture in Amine Solutions: Modelling and Simulations with Non-Empirical Methods
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Author: Wanda Andreoni, and Fabio Pietrucci
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Author: Wanda Andreoni, and Fabio Pietrucci
Exotic s-wave superconductivity in alkali-doped fullerides
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Author: Yusuke Nomura, Shiro Sakai, Massimo Capone, and Ryotaro Arita
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Author: Yusuke Nomura, Shiro Sakai, Massimo Capone, and Ryotaro Arita
Theory of Heusler and Full-Heusler compounds
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Author: Iosif Galanakis (University of Patras, Greece)
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Author: Iosif Galanakis (University of Patras, Greece)
Cisplatin resistance in anticancer therapy: insights by hybrid Car-Parrinello/molecular mechanics simulations
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Author: Vania Calandrini, Giulia Rossetti, Trung Hai Nguyen, and Paolo Carloni (Jülich, Germany)
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Author: Vania Calandrini, Giulia Rossetti, Trung Hai Nguyen, and Paolo Carloni (Jülich, Germany)
Theory of solid/electrolyte interfaces
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Author: Axel Groß (Universität of Ulm, Germany)
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Author: Axel Groß (Universität of Ulm, Germany)
Density functional theory: past, present, ... future
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Author: R.O. Jones (Jülich, Germany)
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Author: R.O. Jones (Jülich, Germany)
Atomistic spin dynamics and surface magnons
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Author: Corina Etz (Uppsala University, Sweden), Lars Bergqvist (KTH Royal Institute of Technology, Sweden), Anders Bergman (Uppsala University), Andrea Taroni (Uppsala University), and Olle Eriksson (Uppsala University)
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Author: Corina Etz (Uppsala University, Sweden), Lars Bergqvist (KTH Royal Institute of Technology, Sweden), Anders Bergman (Uppsala University), Andrea Taroni (Uppsala University), and Olle Eriksson (Uppsala University)
Success stories 1-9 of eminent research in ab initio calculations
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Author: Peter Dederichs (Forschungszentrum, Jülich)
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Author: Peter Dederichs (Forschungszentrum, Jülich)
Success story 10: discovering materials with first-principles computational methods
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Author: Chris J. Pickard (University College London), and Richard J. Needs (Cambridge University)
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Author: Chris J. Pickard (University College London), and Richard J. Needs (Cambridge University)
Generalized Langevin equation thermostats for ab initio molecular dynamics
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Author: Michele Ceriotti (École Polytechnique Fédérale de Lausanne, Switzerland)
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Author: Michele Ceriotti (École Polytechnique Fédérale de Lausanne, Switzerland)
The ELPA library - scalable parallel eigenvalue solutions for electronic structure theory and computational science
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Author: Andreas Marek (Garching, Germany), Volker Blum (Berlin, Germany and Durham, USA), Rainer Johanni (Garching and Berlin, Germany), Ville Havu (Aalto, Finland), Bruno Lang (Wuppertal, Germany), Thomas Auckenthaler (Garching, Germany), Alexander Heinecke (Gar
Highlight_120.pdf
Author: Andreas Marek (Garching, Germany), Volker Blum (Berlin, Germany and Durham, USA), Rainer Johanni (Garching and Berlin, Germany), Ville Havu (Aalto, Finland), Bruno Lang (Wuppertal, Germany), Thomas Auckenthaler (Garching, Germany), Alexander Heinecke (Gar
Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals
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Author: Ismaila Dabo (Penn State University), Andrea Ferretti (CNR-IN Modena), Giovanni Borghi (Ecole Polytechnique Lausanne), Ngoc Linh Nguyen (Ecole Polytechnique Lausanne), Nicolas Poilvert (Penn State University & University Paris East), Cheol-Hwan Park (Nati
Highlight_119.pdf
Author: Ismaila Dabo (Penn State University), Andrea Ferretti (CNR-IN Modena), Giovanni Borghi (Ecole Polytechnique Lausanne), Ngoc Linh Nguyen (Ecole Polytechnique Lausanne), Nicolas Poilvert (Penn State University & University Paris East), Cheol-Hwan Park (Nati
Review: Chemical and van der Waals interactions at hybrid organic-metal interfaces
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Author: Nicolae Atodiresei, Vasile Caciuc, Predrag Lazic and Stefan Bluegel (Juelich, Germany)
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Author: Nicolae Atodiresei, Vasile Caciuc, Predrag Lazic and Stefan Bluegel (Juelich, Germany)
Dynamical screening effects in correlated electron materials – a progress report on combined many-body perturbation and dynamical mean field theory: 'GW+DMFT'
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Author: Silke Biermann (Ecole Polytechnique Palaiseau, France)
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Author: Silke Biermann (Ecole Polytechnique Palaiseau, France)
A report on the DPG 2013 spring meeting and the Volker Heine symposium
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Author: Nicola Marzari (Ecole Polytechnique Federale de Lausanne, Switzerland)
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Author: Nicola Marzari (Ecole Polytechnique Federale de Lausanne, Switzerland)
Reflections on the life and science of Balazs L. Gyorffy (1938-2012) “Life without U”
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Author: G. Malcolm Stocks (Oak Ridge National Laboratory, USA), Walter M. Temmerman (Daresbury Laboratory, UK), Julie B. Staunton (University of Warwick, UK), James F. Annett (University of Bristol, UK), Ingrid Mertig (University and MPIfM Halle, Germany), Peter
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Author: G. Malcolm Stocks (Oak Ridge National Laboratory, USA), Walter M. Temmerman (Daresbury Laboratory, UK), Julie B. Staunton (University of Warwick, UK), James F. Annett (University of Bristol, UK), Ingrid Mertig (University and MPIfM Halle, Germany), Peter
Many-body van der Waals interactions in biology, chemistry and physics
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Author: Robert A DiStasio Jr. (Princeton, USA), Vivekanand V Gobre (Berlin, Germany), and Alexandre Tkatchenko (Berlin, Germany)
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Author: Robert A DiStasio Jr. (Princeton, USA), Vivekanand V Gobre (Berlin, Germany), and Alexandre Tkatchenko (Berlin, Germany)
First-principles DFT+U study of radiation damage in UO2: f electron correlations and the local energy minima issue
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Author: Michel Freyss (Cadarache, France), Boris Dorado (Cadarache & Arpajon, France), Marjorie Bertolus, Gerald Jomard, Emerson Vathonne, Philippe Garcia (Cadarache, France), Bernard Amadon (Arpajon, France)
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Author: Michel Freyss (Cadarache, France), Boris Dorado (Cadarache & Arpajon, France), Marjorie Bertolus, Gerald Jomard, Emerson Vathonne, Philippe Garcia (Cadarache, France), Bernard Amadon (Arpajon, France)
First-principles design of magnetic oxides
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Author: A. Ernst, G. Fischer, P. Buczek, S. Ostanin (Halle, Germany), M. Daene (LLNL, USA), I. V. Maznichenko, A. Marmodoro, M. Hoffmann, W. Hergert (Halle, Germany), L. V. Bekenov (Kiev, Ukraine), V. N. Antonov (Kiev, Ukraine and Halle, Germany), I. Mertig (Hall
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Author: A. Ernst, G. Fischer, P. Buczek, S. Ostanin (Halle, Germany), M. Daene (LLNL, USA), I. V. Maznichenko, A. Marmodoro, M. Hoffmann, W. Hergert (Halle, Germany), L. V. Bekenov (Kiev, Ukraine), V. N. Antonov (Kiev, Ukraine and Halle, Germany), I. Mertig (Hall
Anisotropy of spin relaxation and transverse transport in metals
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Author: Yuriy Mokrousov, Hongbin Zhang, Frank Freimuth, Bernd Zimmermann, Nguyen H. Long, Juergen Weischenberg (Juelich, Germany), Ivo Souza (San Sebastian, Spain), Phivos Mavropoulos and Stefan Bluegel (Juelich, Germany)
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Author: Yuriy Mokrousov, Hongbin Zhang, Frank Freimuth, Bernd Zimmermann, Nguyen H. Long, Juergen Weischenberg (Juelich, Germany), Ivo Souza (San Sebastian, Spain), Phivos Mavropoulos and Stefan Bluegel (Juelich, Germany)
TDDFT in massively parallel computer architectures; the OCTOPUS project
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Author: Xavier Andrade (Harvard, USA), Joseba Alberdi-Rodriguez (Donostia, Spain), David A. Strubbe (Berkeley, USA), Micael J. T. Oliveira, Fernando Nogueira, (Coimbra, Portugal), Alberto Castro (Zaragoza, Spain), Javier Muguerza, Agustin Arruabarrena (Donostia,
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Author: Xavier Andrade (Harvard, USA), Joseba Alberdi-Rodriguez (Donostia, Spain), David A. Strubbe (Berkeley, USA), Micael J. T. Oliveira, Fernando Nogueira, (Coimbra, Portugal), Alberto Castro (Zaragoza, Spain), Javier Muguerza, Agustin Arruabarrena (Donostia,
Self-interaction correction in density functional theory: the road less travelled,
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Author: Mark R Pederson (Washington DC, USA) and John P Perdew (Tulane, USA)
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Author: Mark R Pederson (Washington DC, USA) and John P Perdew (Tulane, USA)
Hybrid functionals and GW approximation in the FLAPW method
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Author: Christoph Friedrich, Markus Betzinger, Martin Schlipf, and Stefan Bluegel (Juelich, Germany) and Arno Schindlmayr (Paderborn, Germany)
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Author: Christoph Friedrich, Markus Betzinger, Martin Schlipf, and Stefan Bluegel (Juelich, Germany) and Arno Schindlmayr (Paderborn, Germany)
Calculation of dispersion energies
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Author: John F Dobson and Timothy Gould (Nathan, Australia)
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Author: John F Dobson and Timothy Gould (Nathan, Australia)
Non-collinear magnetism induced by frustration in transition-metal nano-structures deposited on surfaces
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Author: Samir Lounis and Phivos Mavropoulos (Juelich, Germany)
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Author: Samir Lounis and Phivos Mavropoulos (Juelich, Germany)
Advancing DFT to finite temperatures: methods and applications in steel design
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Author: T Hickel (MPIE Duesseldorf, Germany), B Grabowski (LLNL, USA), F Koermann (MPIE Duesseldorf, Germany), and J Neugebauer (MPIE Duesseldorf, Germany)
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Author: T Hickel (MPIE Duesseldorf, Germany), B Grabowski (LLNL, USA), F Koermann (MPIE Duesseldorf, Germany), and J Neugebauer (MPIE Duesseldorf, Germany)
First-principles calculations of the Berry curvature of Bloch states for charge and spin transport of electrons
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Author: M Gradhand (MPI Halle, Germany), D V Fedorov (MLU Halle, Germany), F Pientka (MLU Halle & FU Berlin, Germany), P Zahn (MLU Halle, Germany), I. Mertig ( MLU Halle & MPI Halle, Germany), B L Gyorffy (Bristol University, UK)
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Author: M Gradhand (MPI Halle, Germany), D V Fedorov (MLU Halle, Germany), F Pientka (MLU Halle & FU Berlin, Germany), P Zahn (MLU Halle, Germany), I. Mertig ( MLU Halle & MPI Halle, Germany), B L Gyorffy (Bristol University, UK)
Petascale computing opens new vistas for quantum Monte Carlo
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Author: Mike J Gillan (London, U.K.), MD Towler (Cambridge, London, U. K. and AACP, Italy), Dario Alfe (London, U.K.)
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Author: Mike J Gillan (London, U.K.), MD Towler (Cambridge, London, U. K. and AACP, Italy), Dario Alfe (London, U.K.)
First-principles calculation of solid-state NMR parameters
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Author: Jonathan R Yates (Oxford, U.K.), Chris J Pickard (London, U. K.), Davide Ceresoli (Oxford, U.K.)
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Author: Jonathan R Yates (Oxford, U.K.), Chris J Pickard (London, U. K.), Davide Ceresoli (Oxford, U.K.)
Correlation effects in transition metals and their alloys studied by the fully self-consistent KKR+DMFT method
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Author: Jan Minar (Munich, Germany)
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Author: Jan Minar (Munich, Germany)
Ab initio random structure searching
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Author: Chris J. Pickard (London, U. K.), Richard J. Needs (Cambridge, U. K.)
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Author: Chris J. Pickard (London, U. K.), Richard J. Needs (Cambridge, U. K.)
A fractional view of the exchange-correlation functional and derivative discontinuity in density functional theory
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Author: Aron J. Cohen (Cambridge, U. K.), Paula Mori-Sanchez (Madrid, Spain), Weitao Yang (Duke, USA),
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Author: Aron J. Cohen (Cambridge, U. K.), Paula Mori-Sanchez (Madrid, Spain), Weitao Yang (Duke, USA),
Electronic structure calculations with GPAW: a real space implementation of the projector augmented-wave method
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Author: J. Enkovaara (Espoo, Finland), C. Rostgaard, J.J. Mortensen, J. Chen, M. Dulak (CAM Lyngby, Denmark), L. Ferrighi (Aarhus, Denmark), J. Gavnholt (CINF Lyngby, Denmark), C. Glinsvad (CAM Lyngby, Denmark), V. Haikola (Aalto, Finland), H.A. Hansen (CAM Lyng
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Author: J. Enkovaara (Espoo, Finland), C. Rostgaard, J.J. Mortensen, J. Chen, M. Dulak (CAM Lyngby, Denmark), L. Ferrighi (Aarhus, Denmark), J. Gavnholt (CINF Lyngby, Denmark), C. Glinsvad (CAM Lyngby, Denmark), V. Haikola (Aalto, Finland), H.A. Hansen (CAM Lyng
Recent developments in KKR theory
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Author: H. Ebert, S. Bornemann, J. Braun, D. Ködderitzsch, S. Lowitzer, S. Mankovskyy, J. Minár, M. Offenberger, S. Polesya (Munich, Germany), V. Popescu (Golden, Colorado, USA)
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Author: H. Ebert, S. Bornemann, J. Braun, D. Ködderitzsch, S. Lowitzer, S. Mankovskyy, J. Minár, M. Offenberger, S. Polesya (Munich, Germany), V. Popescu (Golden, Colorado, USA)
Electrical polarization and orbital magnetization: the modern theories
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Author: Raffaele Resta (Trieste, Italy)
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Author: Raffaele Resta (Trieste, Italy)
Electronic phenomena at complex oxide interfaces: insights from first principles
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Author: Rossitza Pentcheva (Munich,Germany) and Warren E. Pickett (Davis,USA)
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Author: Rossitza Pentcheva (Munich,Germany) and Warren E. Pickett (Davis,USA)
Ab initio methods for biological systems: state of the art and perspectives
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Author: L. Guidoni (L'Aquila,Italy), C. Rovira (Barcelona,Spain), M. Sulpizi (Cambridge,U. K.)
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Author: L. Guidoni (L'Aquila,Italy), C. Rovira (Barcelona,Spain), M. Sulpizi (Cambridge,U. K.)
Ab initio study of magnetoelectricity in composite multiferroics
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Author: M. Fechner (MPI Halle,Germany), I. Maznichenko (University of Halle,Germany), S. Ostanin, A. Ernst, J. Henk (MPI Halle,Germany) and I. Mertig (MPI Halle and University of Halle,Germany)
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Author: M. Fechner (MPI Halle,Germany), I. Maznichenko (University of Halle,Germany), S. Ostanin, A. Ernst, J. Henk (MPI Halle,Germany) and I. Mertig (MPI Halle and University of Halle,Germany)
First-principles studies of multiferroic materials
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Author: Silvia Picozzi (L'Aquila, Italy), and Claude Ederer (Dublin, Ireland)
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Author: Silvia Picozzi (L'Aquila, Italy), and Claude Ederer (Dublin, Ireland)
Using Chebyshev-filtered subspace iteration methods to solve the Kohn-Sham problem
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Author: James R. Chelikowsky (Austin, U.S.A.), and Yousef Saad (Minneapolis, U.S.A.)
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Author: James R. Chelikowsky (Austin, U.S.A.), and Yousef Saad (Minneapolis, U.S.A.)
Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT
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Author: Y. Pouillon (Louvain-la-Neuve, Belgium and San Sebastian, Spain), X. Gonze (Louvain-la-Neuve, Belgium)
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Author: Y. Pouillon (Louvain-la-Neuve, Belgium and San Sebastian, Spain), X. Gonze (Louvain-la-Neuve, Belgium)
Simulating functional magnetic materials on supercomputers
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Author: Markus E. Gruner (Duisburg, Germany), Peter Entel (Duisburg, Germany)
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Author: Markus E. Gruner (Duisburg, Germany), Peter Entel (Duisburg, Germany)
Optical properties of correlated materials - or why intelligent windows may look dirty
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Author: Jan M. Tomczak (Tsukuba, Japan), Silke Biermann (Palaiseau, France)
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Author: Jan M. Tomczak (Tsukuba, Japan), Silke Biermann (Palaiseau, France)
Electronic excitations in nanostructures: an empirical pseudopotential based approach
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Author: G. Bester (Stuttgart, Germany)
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Author: G. Bester (Stuttgart, Germany)
Modeling semiconductor QDs
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Author: N. Skoulidis and H. M. Polatoglou (Thessaloniki, Greece)
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Author: N. Skoulidis and H. M. Polatoglou (Thessaloniki, Greece)
Local self-interaction correction of a scattering resonance: the atom in Jellium model
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Author: James F. Annett (Bristol, UK), Andrew I. Duff (Bristol, UK, and Delft, The Netherlands), Balazs L. Gyorffy (Bristol, UK), Walter M. Temmerman (Daresbury, UK), Zdzislawa Szotek (Daresbury, UK), and Martin Lüders (Daresbury, UK)
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Author: James F. Annett (Bristol, UK), Andrew I. Duff (Bristol, UK, and Delft, The Netherlands), Balazs L. Gyorffy (Bristol, UK), Walter M. Temmerman (Daresbury, UK), Zdzislawa Szotek (Daresbury, UK), and Martin Lüders (Daresbury, UK)
Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications
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Author: Artem R. Oganov (Zurich, Switzerland and Moscow, Russia), Yanming Ma (Zurich, Switzerland and Jilin, P. R. China), Colin W. Glass (Zurich, Switzerland), Mario Valle (Lugano, Switzerland)
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Author: Artem R. Oganov (Zurich, Switzerland and Moscow, Russia), Yanming Ma (Zurich, Switzerland and Jilin, P. R. China), Colin W. Glass (Zurich, Switzerland), Mario Valle (Lugano, Switzerland)
An extensible and portable file format for electronic structure and crystallographic data
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Author: X. Gonze (Louvain-la-Neuve, Belgium), C.-O. Almbladh (Lund, Sweden), A. Cucca (Palaiseau, France), D. Caliste (Grenoble, France), C. Freysoldt (Berlin, Germany), M. Marques (Berlin, Germany and Coimbra, Portugal), V. Olevano (Palaiseau, France and Grenobl
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Author: X. Gonze (Louvain-la-Neuve, Belgium), C.-O. Almbladh (Lund, Sweden), A. Cucca (Palaiseau, France), D. Caliste (Grenoble, France), C. Freysoldt (Berlin, Germany), M. Marques (Berlin, Germany and Coimbra, Portugal), V. Olevano (Palaiseau, France and Grenobl
Relativistic effects and disordered local moments in magnets
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Author: J.B. Staunton (University of Warwick, UK)
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Author: J.B. Staunton (University of Warwick, UK)
Linear-scaling DFT calculations with the CONQUEST code
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Author: D. R. Bowler (London, UK), A. S. Torralba (London, UK), T. Miyazaki (Tsukuba, Japan), T. Ohno (Tsukuba, Japan) and M. J. Gillan (London, UK)
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Author: D. R. Bowler (London, UK), A. S. Torralba (London, UK), T. Miyazaki (Tsukuba, Japan), T. Ohno (Tsukuba, Japan) and M. J. Gillan (London, UK)
Calculating scattering matrices by wave function matching
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Author: G. Brocks, V. M. Karpan, P. J. Kelly, P. A. Khomyakov, I. Marushchenko, A. Starikov, M. Talanana (Twente, The Netherlands), I. Turek (Brno, Czech Republic), K. Xia (Beijing, China), P. X. Xu (Twente, The Netherlands), M. Zwierzycki (Poznan, Poland), G. E.
Highlight_80.pdf
Author: G. Brocks, V. M. Karpan, P. J. Kelly, P. A. Khomyakov, I. Marushchenko, A. Starikov, M. Talanana (Twente, The Netherlands), I. Turek (Brno, Czech Republic), K. Xia (Beijing, China), P. X. Xu (Twente, The Netherlands), M. Zwierzycki (Poznan, Poland), G. E.
Exciting properties for solids: Exact-exchange based functionals meet quasiparticle energy calculations
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Author: G. Brocks, V. M. Karpan, P. J. Kelly, P. A. Khomyakov, I. Marushchenko, A. Starikov, M. Talanana (Twente, The Netherlands), I. Turek (Brno, Czech Republic), K. Xia (Beijing, China), P. X. Xu (Twente, The Netherlands), M. Zwierzycki (Poznan, Poland), G. E.
Highlight_79.pdf
Author: G. Brocks, V. M. Karpan, P. J. Kelly, P. A. Khomyakov, I. Marushchenko, A. Starikov, M. Talanana (Twente, The Netherlands), I. Turek (Brno, Czech Republic), K. Xia (Beijing, China), P. X. Xu (Twente, The Netherlands), M. Zwierzycki (Poznan, Poland), G. E.
Spin orbit driven physics at surfaces
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Author: M. Heide, G. Bihlmayer, Ph. Mavropoulos, A. Bringer, S. Bluegel (Juelich, Germany)
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Author: M. Heide, G. Bihlmayer, Ph. Mavropoulos, A. Bringer, S. Bluegel (Juelich, Germany)
Short-range correlations in disordered systems: the non-local coherent-potential approximation
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Author: D. A. Rowlands (Bristol, U. K.)
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Author: D. A. Rowlands (Bristol, U. K.)
Density functional theory for superconductors
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Author: M. Lüders (Daresbury, U. K.), M. A. L. Marques (Coimbra, Portugal), A. Floris (Berlin, Germany, and Cagliari, Italy), G. Profeta (Cagliari, Italy), N. N. Lathiotakis (Berlin, Germany), C. Franchini (Cagliari, Italy), A. Sanna (Cagliari, Italy), A. Contine
Highlight_76.pdf
Author: M. Lüders (Daresbury, U. K.), M. A. L. Marques (Coimbra, Portugal), A. Floris (Berlin, Germany, and Cagliari, Italy), G. Profeta (Cagliari, Italy), N. N. Lathiotakis (Berlin, Germany), C. Franchini (Cagliari, Italy), A. Sanna (Cagliari, Italy), A. Contine
Infrared spectrum of hydrous minerals from first-principles calculations
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Author: E. Balan (Aix en Provence and Paris, France), M. Lazzeri (Paris, France), F. Mauri (Paris, France)
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Author: E. Balan (Aix en Provence and Paris, France), M. Lazzeri (Paris, France), F. Mauri (Paris, France)
Core-level shifts in complex metallic systems from first principles
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Author: W. Olovsson (Kyoto, Japan), C. Göransson, T. Marten, and I. A. Abrikosov (Linköping, Sweden)
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Author: W. Olovsson (Kyoto, Japan), C. Göransson, T. Marten, and I. A. Abrikosov (Linköping, Sweden)
Octopus: a tool for the application of time-dependent density functional theory
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Author: A. Castro (Berlin, Germany, and ETSF), M. A. L. Marques (Coimbra, Portugal, and ETSF), H. Appel (Berlin, Germany, and ETSF), M. Oliveira (Coimbra, Portugal, and ETSF), C. A. Rozzi (Modena, Italy, and ETSF), X. Andrade (Paris, France, San Sebastian, Spain,
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Author: A. Castro (Berlin, Germany, and ETSF), M. A. L. Marques (Coimbra, Portugal, and ETSF), H. Appel (Berlin, Germany, and ETSF), M. Oliveira (Coimbra, Portugal, and ETSF), C. A. Rozzi (Modena, Italy, and ETSF), X. Andrade (Paris, France, San Sebastian, Spain,
ONETEP: linear-scaling density-functional theory with plane waves
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Author: P. D. Haynes (Cavendish Laboratory, Cambridge, UK), C.-K. Skylaris (Oxford University, UK), A. A. Mostofi (MIT, USA) and M. C. Payne (Cavendish Laboratory, Cambridge, UK)
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Author: P. D. Haynes (Cavendish Laboratory, Cambridge, UK), C.-K. Skylaris (Oxford University, UK), A. A. Mostofi (MIT, USA) and M. C. Payne (Cavendish Laboratory, Cambridge, UK)
Ab initio modelling of biological systems
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Author: S. Raugei and P. Carloni (SISSA, Trieste, Italy)
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Author: S. Raugei and P. Carloni (SISSA, Trieste, Italy)
Diluted magnetic semiconductors
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Author: K. Sato, H. Katayama-Yoshida (Osaka, Japan), and P.H. Dederichs (Juelich, Germany)
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Author: K. Sato, H. Katayama-Yoshida (Osaka, Japan), and P.H. Dederichs (Juelich, Germany)
Many-body perturbation theory using the density-functional concept
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Author: F. Bruneval (Paris, France), F. Sottile (Paris, France and Donostia, Spain), V. Olevano (Paris and Grenoble, France), R. Del Sole (Roma, Italy), and L. Reining (Paris, France)
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Author: F. Bruneval (Paris, France), F. Sottile (Paris, France and Donostia, Spain), V. Olevano (Paris and Grenoble, France), R. Del Sole (Roma, Italy), and L. Reining (Paris, France)
Correlated electron-Ion dynamics
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Author: T. N. Todorov, C. G. Sanchez (Belfast, UK), D. R. Bowler (London, UK and Tsukuba, Japan), A. P. Horsfield (London, UK)
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Author: T. N. Todorov, C. G. Sanchez (Belfast, UK), D. R. Bowler (London, UK and Tsukuba, Japan), A. P. Horsfield (London, UK)
Kinetic energy tuning for optimising pseudopotentials and projector reduction
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Author: M.-H. Lee, J.-S. Lin (Cambridge, UK and Taipei, Taiwan), M.C. Payne, V. Heine, V. Milman (Cambridge, UK), S. Crampin (Cambridge and Bath, UK)
Highlight_67.pdf
Author: M.-H. Lee, J.-S. Lin (Cambridge, UK and Taipei, Taiwan), M.C. Payne, V. Heine, V. Milman (Cambridge, UK), S. Crampin (Cambridge and Bath, UK)
"Learn on the fly": a multiscale hybrid simulation method for material systems
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Author: G. Csányi (Cambridge, UK), T. Albaret (Villeurbanne, France), M. C. Payne (Cambridge, UK) and A. De Vita (London, UK and Trieste, Italy)
Highlight_66.pdf
Author: G. Csányi (Cambridge, UK), T. Albaret (Villeurbanne, France), M. C. Payne (Cambridge, UK) and A. De Vita (London, UK and Trieste, Italy)
IKA - a multigrid-based program package for electronic structure calculations
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Author: T. Torsti (Helsinki and Espoo, Finland), V. Lindberg (Växjö, Sweden), I. Makkonen (Helsinki, Finland), E. Ogando (Donostia, Spain), E. Räsänen, H. Saarikoski, M. J. Puska and R. M. Nieminen (Helsinki, Finland)
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Author: T. Torsti (Helsinki and Espoo, Finland), V. Lindberg (Växjö, Sweden), I. Makkonen (Helsinki, Finland), E. Ogando (Donostia, Spain), E. Räsänen, H. Saarikoski, M. J. Puska and R. M. Nieminen (Helsinki, Finland)
Partial dislocations in wurtzite GaN
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Author: Kioseoglou, G. P. Dimitrakopulos, Ph. Komninou, H. M. Polatoglou, and Th. Karakostas (Thessaloniki Greece)
Highlight_64.pdf
Author: Kioseoglou, G. P. Dimitrakopulos, Ph. Komninou, H. M. Polatoglou, and Th. Karakostas (Thessaloniki Greece)
Core-level shifts in complex metallic systems from first principles
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Author: W. Olovsson (Kyoto, Japan), C. Göransson, T. Marten, and I. A. Abrikosov (Linköping, Sweden)
Highlight_63.pdf
Author: W. Olovsson (Kyoto, Japan), C. Göransson, T. Marten, and I. A. Abrikosov (Linköping, Sweden)
Non-reactive metal-oxide interfaces: from model calculations towards realistic simulations
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Author: Jacek Goniakowski (Marseille and Paris, France), Christine Mottet (Marseille, France) and Claudine Noguera (Paris, France)
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Author: Jacek Goniakowski (Marseille and Paris, France), Christine Mottet (Marseille, France) and Claudine Noguera (Paris, France)
Density functional studies of molecular magnets
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Author: Andrei V. Postnikov (Yekaterinburg, Russia and Osnabrück, Germany), Jens Kortus (Stuttgart, Germany)and Mark R. Pederson (Washington DC, USA)
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Author: Andrei V. Postnikov (Yekaterinburg, Russia and Osnabrück, Germany), Jens Kortus (Stuttgart, Germany)and Mark R. Pederson (Washington DC, USA)
Quantum Monte Carlo and the CASINO program: highly accurate total energy calculations for finite and periodic systems
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Author: M.D. Towler (Cambridge, UK)
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Author: M.D. Towler (Cambridge, UK)
Exchange interactions, spin waves, and transition temperatures in itinerant magnets
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Author: I. Turek (Brno and Prague, Czech Republic ), J. Kudrnovsky, V. Drchal (Prague, Czech Republic), and P. Bruno (Halle, Germany)
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Author: I. Turek (Brno and Prague, Czech Republic ), J. Kudrnovsky, V. Drchal (Prague, Czech Republic), and P. Bruno (Halle, Germany)
Realistic investigations of correlated electron systems with LDA+DMFT
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Author: K. Held (MPI Stuttgart, Germany), I.A. Nekrasov Yekaterinburg, Russia), G. Keller, V. Eyert (Augsburg, Germany), N. Blumer (Mainz, Germany), A.K. McMahan (Livermore, USA), R.T. Scalettar (Davis, USA), Th. Pruschke (Augsburg, Germany), V.I. Anisimov (Yekat
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Author: K. Held (MPI Stuttgart, Germany), I.A. Nekrasov Yekaterinburg, Russia), G. Keller, V. Eyert (Augsburg, Germany), N. Blumer (Mainz, Germany), A.K. McMahan (Livermore, USA), R.T. Scalettar (Davis, USA), Th. Pruschke (Augsburg, Germany), V.I. Anisimov (Yekat
An Introduction to maximally-localized Wannier functions
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Author: Nicola Marzari (MIT, USA), Ivo Souza and David Vanderbilt (Rutgers, USA)
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Author: Nicola Marzari (MIT, USA), Ivo Souza and David Vanderbilt (Rutgers, USA)
Realistic investigations of correlated electron systems with LDA+DMFT
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Author: K. Held (MPI Stuttgart, Germany), I.A. Nekrasov Yekaterinburg, Russia), G. Keller, V. Eyert (Augsburg, Germany), N. Blumer (Mainz, Germany), A.K. McMahan (Livermore, USA), R.T. Scalettar (Davis, USA), Th. Pruschke (Augsburg, Germany), V.I. Anisimov (Yekat
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Author: K. Held (MPI Stuttgart, Germany), I.A. Nekrasov Yekaterinburg, Russia), G. Keller, V. Eyert (Augsburg, Germany), N. Blumer (Mainz, Germany), A.K. McMahan (Livermore, USA), R.T. Scalettar (Davis, USA), Th. Pruschke (Augsburg, Germany), V.I. Anisimov (Yekat
Electric transport perpendicular to the planes
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Author: Heike C. Herper (Gerhard-Mercator University, Duisburg, Germany and Center for Computational Materials Science, TU-Vienna, Austria)
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Author: Heike C. Herper (Gerhard-Mercator University, Duisburg, Germany and Center for Computational Materials Science, TU-Vienna, Austria)
Pseudo-interactions and the electron-electron cusp
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Author: Stephen Fahy, Paul Delaney and Jim Greer (Department of Physics and NMRC, University College, Cork, Ireland)
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Author: Stephen Fahy, Paul Delaney and Jim Greer (Department of Physics and NMRC, University College, Cork, Ireland)
Ferromagnet/superconductor heterostructures
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Author: Mariusz Krawiec (University of Bristol, UK)
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Author: Mariusz Krawiec (University of Bristol, UK)
Full-potential local-orbital minimum-basis scheme (FPLO)
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Author: Klaus Koepernik, Helmut Eschrig, Ingo Opahle, Ulrike Nitzsche, Igor Chaplygin, and Manuel Richter (Leibnitz-Institut Dresden, Germany)
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Author: Klaus Koepernik, Helmut Eschrig, Ingo Opahle, Ulrike Nitzsche, Igor Chaplygin, and Manuel Richter (Leibnitz-Institut Dresden, Germany)
Half-ferromagnetism and Slater-Pauling behavior in the Heusler alloys
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Author: Iosif Galanakis, (Jülich, Germany)
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Author: Iosif Galanakis, (Jülich, Germany)
Linear-response theory for the calculation of electron-phonon coupling within the LAPW method
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Author: C. Ambrosch-Draxl, R. Kouba (University of Graz, Austria), A. Taga, L. Nordström and B. Johansson (University of Uppsala, Sweden)
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Author: C. Ambrosch-Draxl, R. Kouba (University of Graz, Austria), A. Taga, L. Nordström and B. Johansson (University of Uppsala, Sweden)
Optimizing structure for larger, finite systems
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Author: M Springborg, J.-O. Joswig, V.G. Grigoryan, C. Gräf, S. Roy and P. Sarkar (University of Saarland, Germany)
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Author: M Springborg, J.-O. Joswig, V.G. Grigoryan, C. Gräf, S. Roy and P. Sarkar (University of Saarland, Germany)
The SIESTA method for linear scaling ab initio simulations
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Author: J.M. Soler (University of Madrid, Spain), E. Artacho (University of Cambridge, UK), J.D. Gale (Imperial College London, UK), A. Garcia (University del Pais Vasco, Spain), J. Junquera (University of Liege, Belgium), D. Sanchez-Portal (University del Pais V
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Author: J.M. Soler (University of Madrid, Spain), E. Artacho (University of Cambridge, UK), J.D. Gale (Imperial College London, UK), A. Garcia (University del Pais Vasco, Spain), J. Junquera (University of Liege, Belgium), D. Sanchez-Portal (University del Pais V
Linear scaling ab initio calculations: recent progress with the Conquest code
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Author: David Bowler (University College London, UK), Tsuyoshi Miyazaki (Tsukuba, Japan), Mike Gillan (University College London, UK)
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Author: David Bowler (University College London, UK), Tsuyoshi Miyazaki (Tsukuba, Japan), Mike Gillan (University College London, UK)
First-principles simulations of hemeproteins: from the active center to the full protein
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Author: Carme Rovira (University of Barcelona, Spain) and Michele Parrinello (ETH Zurich, Switzerland)
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Author: Carme Rovira (University of Barcelona, Spain) and Michele Parrinello (ETH Zurich, Switzerland)
Third-generation MTOs
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Author: O.K. Andersen, T. Saha-Dasgupta, S. Ezhov, L. Tsetseris, O. Jepsen, R.W. Tank, C. Arcangeli, and G. Krier (MPI Stuttgart, Germany)
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Author: O.K. Andersen, T. Saha-Dasgupta, S. Ezhov, L. Tsetseris, O. Jepsen, R.W. Tank, C. Arcangeli, and G. Krier (MPI Stuttgart, Germany)
Ab initio simulation of the proton dynamics in zeolites
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Author: L. Benco, T. Demuth, J. Hafner (University of Vienna, Austria), F. Hutschka (Total Raffinage Distribution, France), H. Toulhoat (Institut Francais du Pétrole, France)
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Author: L. Benco, T. Demuth, J. Hafner (University of Vienna, Austria), F. Hutschka (Total Raffinage Distribution, France), H. Toulhoat (Institut Francais du Pétrole, France)
Real-space relativistic spin-polarized photoemission
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Author: M. Woods, P. Strange (University of Keele, UK), A. Ernst (MPI-Halle, Germany), and W.M. Temmerman (Daresbury Laboratory, UK)
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Author: M. Woods, P. Strange (University of Keele, UK), A. Ernst (MPI-Halle, Germany), and W.M. Temmerman (Daresbury Laboratory, UK)
High-pressure phases of the alkali metals
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Author: N.E. Christensen (University of Aarhus, Denmark) and D.L. Novikov (Arthur D. Little Inc., MA, USA)
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Author: N.E. Christensen (University of Aarhus, Denmark) and D.L. Novikov (Arthur D. Little Inc., MA, USA)
Fully unconstrained noncollinear magnetism within the PAW method
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Author: D. Hobbs, G. Kresse and J. Hafner (University of Wien, Austria)
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Author: D. Hobbs, G. Kresse and J. Hafner (University of Wien, Austria)
First-principles modelling of magnetic tunnel junctions
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Author: I.I. Oleinik, E.Yu. Tsymbal, and D.G. Pettifor (University of Oxford, UK)
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Author: I.I. Oleinik, E.Yu. Tsymbal, and D.G. Pettifor (University of Oxford, UK)
A new theorem for embedding with application to a new hybrid method for difficult composite systems marrying configurational interaction and density functional calculations
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Author: Igor Abarenkov (St. Peterburg, Russia) and Volker Heine (Cambridge, UK)
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Author: Igor Abarenkov (St. Peterburg, Russia) and Volker Heine (Cambridge, UK)
FLAPW goes non-collinear
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Author: Ph. Kurz, G. Bihlmayer, F. Föster, S.Blügel (Jülich, Germany) and L. Nordström (University of Uppsala, Sweden)
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Author: Ph. Kurz, G. Bihlmayer, F. Föster, S.Blügel (Jülich, Germany) and L. Nordström (University of Uppsala, Sweden)
Self-interaction corrected electronic structure of rare earths
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Author: A. Svane (University of Aarhus, DK), W.M. Temmerman (Daresbury Laboratory, UK), P. Strange (University of Keele, UK), Z. Szotek (Daresbury Laboratory, UK) and H. Winter (Forschungszentrum Karlsruhe, Germany)
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Author: A. Svane (University of Aarhus, DK), W.M. Temmerman (Daresbury Laboratory, UK), P. Strange (University of Keele, UK), Z. Szotek (Daresbury Laboratory, UK) and H. Winter (Forschungszentrum Karlsruhe, Germany)
Spin fluctuations in nearly magnetic metals from ab-initio dynamical spin susceptibility calculations
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Author: J.B. Staunton (University of Warwick, UK), J. Poulter (Mahidol University, Thailand), B. Ginatempo, E. Bruno (Universita di Messina, Italy) and D.D. Johnson (University of Illinois, USA)
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Author: J.B. Staunton (University of Warwick, UK), J. Poulter (Mahidol University, Thailand), B. Ginatempo, E. Bruno (Universita di Messina, Italy) and D.D. Johnson (University of Illinois, USA)
Crystal field excitations as quasi-particles
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Author: M.S.S. Brooks (European Commission, Joint Research Centre, Institute for Transuranium Elements, Karlsruhe, Germany), O. Eriksson (University of Uppsala, Sweden), J.M. Wills (Los Alamos National Laboratory, USA), M. Colarieti-Tosti and B. Johansson (Univer
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Author: M.S.S. Brooks (European Commission, Joint Research Centre, Institute for Transuranium Elements, Karlsruhe, Germany), O. Eriksson (University of Uppsala, Sweden), J.M. Wills (Los Alamos National Laboratory, USA), M. Colarieti-Tosti and B. Johansson (Univer
Industrial use of electronic structure methods
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Author: Erich Wimmer, Jörg-Rüdiger Hill, Peter Gravil and Walter Wolf (Molecular Simulations, Inc., France)
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Author: Erich Wimmer, Jörg-Rüdiger Hill, Peter Gravil and Walter Wolf (Molecular Simulations, Inc., France)
Quasi-particles and van Hove scenario for the superconducting cuprates
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Author: B.L. Gyorffy (University of Bristol, UK), Z. Szotek, W.M. Temmerman (Daresbury Laboratory, UK), O.K. Andersen, O. Jepsen (MPI Stuttgart, Germany), G. Litak (Technical University of Lublin, Poland), A. Martin, J.F. Annett (University of Bristol, UK) and K.
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Author: B.L. Gyorffy (University of Bristol, UK), Z. Szotek, W.M. Temmerman (Daresbury Laboratory, UK), O.K. Andersen, O. Jepsen (MPI Stuttgart, Germany), G. Litak (Technical University of Lublin, Poland), A. Martin, J.F. Annett (University of Bristol, UK) and K.
Nanotubes: mechanical and spectroscopic properties
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Author: E. Hernández (University of Sussex, UK) and Angel Rubio (Universidad de Valladolid, Spain)
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Author: E. Hernández (University of Sussex, UK) and Angel Rubio (Universidad de Valladolid, Spain)
Nanowires: electronic and ionic structures, cohesive and transport properties
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Author: A. Ayuela, J.-L. Mozos, R.M. Nieminen and M.J. Puska (Helsinki, Finland)
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Author: A. Ayuela, J.-L. Mozos, R.M. Nieminen and M.J. Puska (Helsinki, Finland)
Novel reconstruction mechanisms: a comparison between group-III-nitrides and "traditional" III-V-semiconductors
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Author: T. K. Zywietz, J. Neugebauer, M. Scheffler (Berlin, Germany) and J. E. Northrup (Xerox Palo Alto, California, USA)
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Author: T. K. Zywietz, J. Neugebauer, M. Scheffler (Berlin, Germany) and J. E. Northrup (Xerox Palo Alto, California, USA)
Energetics of 3d impurities on the (001) surface of iron
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Author: B. Nonas, K. Wildberger, R. Zeller and P.H. Dederichs (Jülich, Germany)
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Author: B. Nonas, K. Wildberger, R. Zeller and P.H. Dederichs (Jülich, Germany)
Reaction pathway for Co oxidation on Pt(111) from ab initio density functional theory
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Author: Ali Alavi, Peijun Hu, Thierry Deutsch (Belfast, UK), Pier Luigi Silvestrelli and Jurg Hütter (Stuttgart, Germany)
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Author: Ali Alavi, Peijun Hu, Thierry Deutsch (Belfast, UK), Pier Luigi Silvestrelli and Jurg Hütter (Stuttgart, Germany)
Electrical conductivity of multilayer systems
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Author: C. Blaas (Wien, Austria), L. Szunyogh (Wien, Austria and Budapest, Hungary), P. Weinberger (Wien, Austria), P.M. Levy (New York, USA), J. Banhart (Bremen, Germany) and C. Sommers (Paris, France)
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Author: C. Blaas (Wien, Austria), L. Szunyogh (Wien, Austria and Budapest, Hungary), P. Weinberger (Wien, Austria), P.M. Levy (New York, USA), J. Banhart (Bremen, Germany) and C. Sommers (Paris, France)
3-Body Scattering (3BS) theory of on-site correlation in narrow band materials
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Author: Franca Manghi and Massimo Rontani (Modena, Italy)
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Author: Franca Manghi and Massimo Rontani (Modena, Italy)
Forces and lattice relaxations calculated by a full-potential KKR-Green's function method
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Author: T. Korhonen, N. Papanikolaou, R. Zeller, P. Dederichs (Jülich, Germany) and N. Stefanou (Athens, Greece)
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Author: T. Korhonen, N. Papanikolaou, R. Zeller, P. Dederichs (Jülich, Germany) and N. Stefanou (Athens, Greece)
Applying ab initio calculations in mineralogy
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Author: Volker Heine (Cambridge, UK) and Björn Winkler (Kiel, Germany)
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Author: Volker Heine (Cambridge, UK) and Björn Winkler (Kiel, Germany)
Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions
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Author: Paolo Ruggerone, Alex Kley and Matthias Scheffler (Berlin, Germany)
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Author: Paolo Ruggerone, Alex Kley and Matthias Scheffler (Berlin, Germany)
Variable cell-shape molecular dynamics
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Author: José Luís Martins (Lisboa, Portugal)
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Author: José Luís Martins (Lisboa, Portugal)
Paint by numbers: oxide surface chemistry using first-principles MD
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Author: P.J.D. Lindan, N.M. Harrison (Daresbury, UK) and M.J. Gillan (Keele, UK)
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Author: P.J.D. Lindan, N.M. Harrison (Daresbury, UK) and M.J. Gillan (Keele, UK)
Orbital functionals in density functional theory: the optimized effective potential method
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Author: T. Grabo, E.K.U. Gross and M. Lüders (Würzburg, Germany)
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Author: T. Grabo, E.K.U. Gross and M. Lüders (Würzburg, Germany)
Non-collinear magnetism: effects of symmetry and relativity
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Author: L.M. Sandratskii and J. Kübler (Darmstadt, Germany)
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Author: L.M. Sandratskii and J. Kübler (Darmstadt, Germany)
Ab initio calculation of giant magnetoresistance in magnetic multilayers
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Author: Peter Zahn, Ingrid Mertig, Manuel Richter and Helmut Eschrig (Dresden, Germany)
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Author: Peter Zahn, Ingrid Mertig, Manuel Richter and Helmut Eschrig (Dresden, Germany)
First-principles simulations of nanoindentation and atomic force microscopy on silicon surfaces
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Author: Ruben Perez, Michael C. Payne (Cambridge, UK), Ivan Stich and Kiyoyuki Terakura (Tsukuba, Japan)
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Author: Ruben Perez, Michael C. Payne (Cambridge, UK), Ivan Stich and Kiyoyuki Terakura (Tsukuba, Japan)
Mixed-stack organic charge-transfer compounds (a few steps in the jungle)
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Author: C. Koenig and C. Hoerner (Rennes, France)
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Author: C. Koenig and C. Hoerner (Rennes, France)
On oscillations of thermodynamic quantities for degenerate fermi gas at low temperatures
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Author: I.M. Lifshitz and A.M. Kosevich- translated by Ivonna Siraskova (Brno, Czech Republic) and provided by Balazs Ujfalussy (Budapest, Hungary and Wien, Austria)
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Author: I.M. Lifshitz and A.M. Kosevich- translated by Ivonna Siraskova (Brno, Czech Republic) and provided by Balazs Ujfalussy (Budapest, Hungary and Wien, Austria)
Galvano-magnetic and magneto-optical properties of transition metal systems
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Author: H. Ebert (München, Germany), G.-Y. Guo (Daresbury,UK) and J. Banhart (Bremen, Germany)
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Author: H. Ebert (München, Germany), G.-Y. Guo (Daresbury,UK) and J. Banhart (Bremen, Germany)
The Bogoliubov-de Gennes (BDG) equations for superconductors: why and how we solve them
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Author: B.L. Györffy and P. Miller (Bristol, UK)
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Author: B.L. Györffy and P. Miller (Bristol, UK)
Comment on How do Hartree-Fock and DFT-LDA (density functional theory in local density approximation for exchange and correlation) compare ?
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Author: C. Molteni and V. Heine (Cambridge, UK)
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Author: C. Molteni and V. Heine (Cambridge, UK)
Comment on: electronic structure of cerium in the self-interaction corrected local spin density approximation
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Author: A. Svane (Aarhus, Denmark), Z. Szotek, W.M. Temmerman (Daresbury, UK) and H. Winter (Karlsruhe, Germany)
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Author: A. Svane (Aarhus, Denmark), Z. Szotek, W.M. Temmerman (Daresbury, UK) and H. Winter (Karlsruhe, Germany)