Highlights

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.

February 2024
Understanding metal bonding
Understanding metal bonding
Highlight_156.pdf
Author: Volker Heine and Siyu Chen
1.2 MiB
608 Downloads
Details
October 2023
CELL: a Python package for cluster expansion with a focus on complex alloys
CELL: a Python package for cluster expansion with a focus on complex alloys
Highlight_155.pdf
Author: Santiago Rigamonti, Maria Troppenz, Martin Kuban, Axel Huebner, and Claudia Draxl
5.2 MiB
813 Downloads
Details
March 2022
Non-linear response of solids and nanostructures: a real-time prospective
Non-linear response of solids and nanostructures: a real-time prospective
Highlight_154.pdf
Author: Claudio Attaccalite, Davide Sangalli, and Myrta Grüning
1.3 MiB
1053 Downloads
Details
November 2021
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
1.8 MiB
817 Downloads
Details
June 2021
The CECAM Electronic Structure Library and the modular software development paradigm
The CECAM Electronic Structure Library and the modular software development paradigm
Highlight_152.pdf
Author: Micael J. T. Oliveira et al.
1.7 MiB
937 Downloads
Details
April 2021
Atomic Simulation Recipes - a Python framework and library for automated workflows
3.4 MiB
2023 Downloads
Details
November 2020
Correlated Delafossites: from Basic Properties to Mott Design
Correlated Delafossites: from Basic Properties to Mott Design
Highlight_150.pdf
Author: Frank Lechermann
12.6 MiB
2677 Downloads
Details
September 2020
High-throughput Design of Magnetic Materials
High-throughput Design of Magnetic Materials
Highlight_149.pdf
Author: Hongbin Zhang
3.8 MiB
1364 Downloads
Details
March 2020
Questaal: Electronic structure for the future
Questaal: Electronic structure for the future
Highlight_148.pdf
Author: Dimitar Pashov et al.
2.9 MiB
2055 Downloads
Details
September 2019
Automated high-throughput Wannierisation
Automated high-throughput Wannierisation
Highlight_147.pdf
Author: Valerio Vitale et al.
9.4 MiB
2677 Downloads
Details
May 2019
Accurate ground state- and quasiparticle energies: beyond the RPA and GW methods with adiabatic exchange-correlation kernels
0.9 MiB
1635 Downloads
Details
March 2019
Recent advances and applications of machine learning in solid-state materials science
10.2 MiB
3987 Downloads
Details
January 2019
Simplified DFT methods for consistent structures and energies of large systems
Simplified DFT methods for consistent structures and energies of large systems
Highlight_144.pdf
Author: Eike Caldeweyher and Jan Gerit Brandenburg
3.2 MiB
2859 Downloads
Details
November 2018
Electronic correlations in iron under extreme conditions
Electronic correlations in iron under extreme conditions
Highlight_143.pdf
Author: Leonid Pourovskii
2.4 MiB
1684 Downloads
Details
September 2018
The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
13.6 MiB
4523 Downloads
Details
June 2018
First principles calculation of spin related quantities for point defect qubit research
1.4 MiB
1663 Downloads
Details
April 2018
Spin-fluctuation and spin-relaxation effects of single adatoms from first principles
Spin-fluctuation and spin-relaxation effects of single adatoms from first principles
Highlight_140.pdf
Author: Julen Ibanez-Azpiroz et al.
3.5 MiB
1948 Downloads
Details
February 2018
Magnetic skyrmions: structure, stability, and transport phenomena
Magnetic skyrmions: structure, stability, and transport phenomena
Highlight_139.pdf
Author: Gustav Bihlmayer et al.
8.4 MiB
3089 Downloads
Details
November 2017
Spin waves in disordered materials
Spin waves in disordered materials
Highlight_138.pdf
Author: Pawel Buczek et al.
2.5 MiB
2056 Downloads
Details
September 2017
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
Advanced capabilities for materials modelling with QUANTUM ESPRESSO
Highlight_137.pdf
Author: Paolo Giannozzi et al.
2.5 MiB
7486 Downloads
Details
June 2017
Electron-phonon interactions from first principles
Electron-phonon interactions from first principles
Highlight_136.pdf
Author: Feliciano Giustino
7.3 MiB
4300 Downloads
Details
April 2017
Statistical Data about Density Functional Calculations
Statistical Data about Density Functional Calculations
Highlight_135.pdf
Author: Phivos Mavropoulos and Peter Dederichs
0.3 MiB
2180 Downloads
Details
January 2017
The Atomic Simulation Environment - A Python library for working with atoms
The Atomic Simulation Environment - A Python library for working with atoms
Highlight_134.pdf
Author: Ask Hjorth Larsen et al.
2.9 MiB
11727 Downloads
Details
December 2016
Three European Centers of Excellence in Computational Science
Three European Centers of Excellence in Computational Science
Highlight_133.pdf
Author: R. M. Nieminen, S. Bonella, L. Drury, M. Scheffler, and E. Molinari
0.9 MiB
2924 Downloads
Details
November 2016
Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
2.3 MiB
2727 Downloads
Details
July 2016
Towards a Common Data Format for Computational Materials Science
Towards a Common Data Format for Computational Materials Science
Highlight_131.pdf
Author: Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko, Fawzi Mohamed, Georg Huhs, Martin Lueders, Micael Oliveira, and Matthias Scheffler
0.6 MiB
2863 Downloads
Details
June 2016
CO2 Capture in Amine Solutions: Modelling and Simulations with Non-Empirical Methods
CO2 Capture in Amine Solutions: Modelling and Simulations with Non-Empirical Methods
Highlight_130.pdf
Author: Wanda Andreoni, and Fabio Pietrucci
6.0 MiB
2364 Downloads
Details
December 2015
Exotic s-wave superconductivity in alkali-doped fullerides
Exotic s-wave superconductivity in alkali-doped fullerides
Highlight_129.pdf
Author: Yusuke Nomura, Shiro Sakai, Massimo Capone, and Ryotaro Arita
1.3 MiB
2114 Downloads
Details
October 2015
2015 Psi-k Conference
2015 Psi-k Conference
Highlight_128.pdf
Author: Angel Rubio and Risto Nieminen
7.3 MiB
1817 Downloads
Details
April 2015
Theory of Heusler and Full-Heusler compounds
Theory of Heusler and Full-Heusler compounds
Highlight_127.pdf
Author: Iosif Galanakis (University of Patras, Greece)
0.3 MiB
4593 Downloads
Details
February 2015
Cisplatin resistance in anticancer therapy: insights by hybrid Car-Parrinello/molecular mechanics simulations
Cisplatin resistance in anticancer therapy: insights by hybrid Car-Parrinello/molecular mechanics simulations
Highlight_126.pdf
Author: Vania Calandrini, Giulia Rossetti, Trung Hai Nguyen, and Paolo Carloni (Jülich, Germany)
5.2 MiB
2867 Downloads
Details
October 2014
Theory of solid/electrolyte interfaces
Theory of solid/electrolyte interfaces
Highlight_125.pdf
Author: Axel Groß (Universität of Ulm, Germany)
1.1 MiB
1944 Downloads
Details
August 2014
Density functional theory: past, present, ... future
Density functional theory: past, present, ... future
Highlight_124.pdf
Author: R.O. Jones (Jülich, Germany)
1.1 MiB
3359 Downloads
Details
June 2014
Atomistic spin dynamics and surface magnons
Atomistic spin dynamics and surface magnons
Highlight_123.pdf
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)
22.8 MiB
2835 Downloads
Details
April 2014
Success stories 1-9 of eminent research in ab initio calculations
Success stories 1-9 of eminent research in ab initio calculations
Highlight_122.pdf
Author: Peter Dederichs (Forschungszentrum, Jülich)
7.1 MiB
1501 Downloads
Details
April 2014
Success story 10: discovering materials with first-principles computational methods
Success story 10: discovering materials with first-principles computational methods
Highlight_122b.pdf
Author: Chris J. Pickard (University College London), and Richard J. Needs (Cambridge University)
0.3 MiB
2697 Downloads
Details
February 2014
Generalized Langevin equation thermostats for ab initio molecular dynamics
Generalized Langevin equation thermostats for ab initio molecular dynamics
Highlight_121.pdf
Author: Michele Ceriotti (École Polytechnique Fédérale de Lausanne, Switzerland)
3.3 MiB
2468 Downloads
Details
December 2013
The ELPA library - scalable parallel eigenvalue solutions for electronic structure theory and computational science
The ELPA library - scalable parallel eigenvalue solutions for electronic structure theory and computational science
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
0.5 MiB
1648 Downloads
Details
October 2013
Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals
Piecewise linearity and spectroscopic properties from Koopmans-compliant functionals
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
1.5 MiB
2283 Downloads
Details
August 2013
Review: Chemical and van der Waals interactions at hybrid organic-metal interfaces
Review: Chemical and van der Waals interactions at hybrid organic-metal interfaces
Highlight_118.pdf
Author: Nicolae Atodiresei, Vasile Caciuc, Predrag Lazic and Stefan Bluegel (Juelich, Germany)
3.0 MiB
3091 Downloads
Details
June 2013
Dynamical screening effects in correlated electron materials – a progress report on combined many-body perturbation and dynamical mean field theory: 'GW+DMFT'
0.6 MiB
2067 Downloads
Details
April 2013
A report on the DPG 2013 spring meeting and the Volker Heine symposium
A report on the DPG 2013 spring meeting and the Volker Heine symposium
Highlight_116.pdf
Author: Nicola Marzari (Ecole Polytechnique Federale de Lausanne, Switzerland)
0.7 MiB
2031 Downloads
Details
February 2013
Reflections on the life and science of Balazs L. Gyorffy (1938-2012) “Life without U”
Reflections on the life and science of Balazs L. Gyorffy (1938-2012) “Life without U”
Highlight_115.pdf
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
0.1 MiB
1398 Downloads
Details
December 2012
Many-body van der Waals interactions in biology, chemistry and physics
Many-body van der Waals interactions in biology, chemistry and physics
Highlight_114.pdf
Author: Robert A DiStasio Jr. (Princeton, USA), Vivekanand V Gobre (Berlin, Germany), and Alexandre Tkatchenko (Berlin, Germany)
0.5 MiB
2570 Downloads
Details
October 2012
First-principles DFT+U study of radiation damage in UO2: f electron correlations and the local energy minima issue
First-principles DFT+U study of radiation damage in UO2: f electron correlations and the local energy minima issue
Highlight_113.pdf
Author: Michel Freyss (Cadarache, France), Boris Dorado (Cadarache & Arpajon, France), Marjorie Bertolus, Gerald Jomard, Emerson Vathonne, Philippe Garcia (Cadarache, France), Bernard Amadon (Arpajon, France)
0.5 MiB
3457 Downloads
Details
October 2012
First-principles design of magnetic oxides
First-principles design of magnetic oxides
Highlight_112.pdf
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
2.4 MiB
1762 Downloads
Details
June 2012
Anisotropy of spin relaxation and transverse transport in metals
Anisotropy of spin relaxation and transverse transport in metals
Highlight_111.pdf
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)
10.1 MiB
1142 Downloads
Details
April 2012
TDDFT in massively parallel computer architectures; the OCTOPUS project
TDDFT in massively parallel computer architectures; the OCTOPUS project
Highlight_110.pdf
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,
0.3 MiB
1849 Downloads
Details
February 2012
Self-interaction correction in density functional theory: the road less travelled,
Self-interaction correction in density functional theory: the road less travelled,
Highlight_109.pdf
Author: Mark R Pederson (Washington DC, USA) and John P Perdew (Tulane, USA)
1.0 MiB
1704 Downloads
Details
December 2011
Hybrid functionals and GW approximation in the FLAPW method
Hybrid functionals and GW approximation in the FLAPW method
Highlight_108.pdf
Author: Christoph Friedrich, Markus Betzinger, Martin Schlipf, and Stefan Bluegel (Juelich, Germany) and Arno Schindlmayr (Paderborn, Germany)
0.5 MiB
2814 Downloads
Details
October 2011
Calculation of dispersion energies
Calculation of dispersion energies
Highlight_107.pdf
Author: John F Dobson and Timothy Gould (Nathan, Australia)
0.2 MiB
2013 Downloads
Details
August 2011
Non-collinear magnetism induced by frustration in transition-metal nano-structures deposited on surfaces
Non-collinear magnetism induced by frustration in transition-metal nano-structures deposited on surfaces
Highlight_106.pdf
Author: Samir Lounis and Phivos Mavropoulos (Juelich, Germany)
0.9 MiB
2278 Downloads
Details
June 2011
Advancing DFT to finite temperatures: methods and applications in steel design
Advancing DFT to finite temperatures: methods and applications in steel design
Highlight_105.pdf
Author: T Hickel (MPIE Duesseldorf, Germany), B Grabowski (LLNL, USA), F Koermann (MPIE Duesseldorf, Germany), and J Neugebauer (MPIE Duesseldorf, Germany)
1.3 MiB
5720 Downloads
Details
April 2011
First-principles calculations of the Berry curvature of Bloch states for charge and spin transport of electrons
First-principles calculations of the Berry curvature of Bloch states for charge and spin transport of electrons
Highlight_104.pdf
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)
2.9 MiB
4475 Downloads
Details
February 2011
Petascale computing opens new vistas for quantum Monte Carlo
Petascale computing opens new vistas for quantum Monte Carlo
Highlight_103.pdf
Author: Mike J Gillan (London, U.K.), MD Towler (Cambridge, London, U. K. and AACP, Italy), Dario Alfe (London, U.K.)
0.4 MiB
1561 Downloads
Details
December 2010
First-principles calculation of solid-state NMR parameters
First-principles calculation of solid-state NMR parameters
Highlight_102.pdf
Author: Jonathan R Yates (Oxford, U.K.), Chris J Pickard (London, U. K.), Davide Ceresoli (Oxford, U.K.)
1.3 MiB
2500 Downloads
Details
October 2010
Correlation effects in transition metals and their alloys studied by the fully self-consistent KKR+DMFT method
1.4 MiB
1959 Downloads
Details
August 2010
Ab initio random structure searching
Ab initio random structure searching
Highlight_100.pdf
Author: Chris J. Pickard (London, U. K.), Richard J. Needs (Cambridge, U. K.)
1.9 MiB
4537 Downloads
Details
June 2010
A fractional view of the exchange-correlation functional and derivative discontinuity in density functional theory
A fractional view of the exchange-correlation functional and derivative discontinuity in density functional theory
Highlight_99.pdf
Author: Aron J. Cohen (Cambridge, U. K.), Paula Mori-Sanchez (Madrid, Spain), Weitao Yang (Duke, USA),
0.4 MiB
2173 Downloads
Details
April 2010
Electronic structure calculations with GPAW: a real space implementation of the projector augmented-wave method
Electronic structure calculations with GPAW: a real space implementation of the projector augmented-wave method
Highlight_98.pdf
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
1.1 MiB
2178 Downloads
Details
February 2010
Recent developments in KKR theory
Recent developments in KKR theory
Highlight_97.pdf
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)
2.5 MiB
4128 Downloads
Details
December 2009
Electrical polarization and orbital magnetization: the modern theories
Electrical polarization and orbital magnetization: the modern theories
Highlight_96.pdf
Author: Raffaele Resta (Trieste, Italy)
0.3 MiB
3068 Downloads
Details
October 2009
Electronic phenomena at complex oxide interfaces: insights from first principles
Electronic phenomena at complex oxide interfaces: insights from first principles
Highlight_95.pdf
Author: Rossitza Pentcheva (Munich,Germany) and Warren E. Pickett (Davis,USA)
1.7 MiB
2568 Downloads
Details
August 2009
Ab initio methods for biological systems: state of the art and perspectives
Ab initio methods for biological systems: state of the art and perspectives
Highlight_94.pdf
Author: L. Guidoni (L'Aquila,Italy), C. Rovira (Barcelona,Spain), M. Sulpizi (Cambridge,U. K.)
0.6 MiB
1080 Downloads
Details
June 2009
Ab initio study of magnetoelectricity in composite multiferroics
Ab initio study of magnetoelectricity in composite multiferroics
Highlight_93.pdf
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)
0.4 MiB
2016 Downloads
Details
April 2009
First-principles studies of multiferroic materials
First-principles studies of multiferroic materials
Highlight_92.pdf
Author: Silvia Picozzi (L'Aquila, Italy), and Claude Ederer (Dublin, Ireland)
1.3 MiB
2017 Downloads
Details
February 2009
Using Chebyshev-filtered subspace iteration methods to solve the Kohn-Sham problem
Using Chebyshev-filtered subspace iteration methods to solve the Kohn-Sham problem
Highlight_91.pdf
Author: James R. Chelikowsky (Austin, U.S.A.), and Yousef Saad (Minneapolis, U.S.A.)
0.5 MiB
1176 Downloads
Details
December 2008
Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT
Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT
Highlight_90.pdf
Author: Y. Pouillon (Louvain-la-Neuve, Belgium and San Sebastian, Spain), X. Gonze (Louvain-la-Neuve, Belgium)
0.3 MiB
1313 Downloads
Details
October 2008
Simulating functional magnetic materials on supercomputers
Simulating functional magnetic materials on supercomputers
Highlight_89.pdf
Author: Markus E. Gruner (Duisburg, Germany), Peter Entel (Duisburg, Germany)
7.7 MiB
1819 Downloads
Details
August 2008
Optical properties of correlated materials - or why intelligent windows may look dirty
Optical properties of correlated materials - or why intelligent windows may look dirty
Highlight_88.pdf
Author: Jan M. Tomczak (Tsukuba, Japan), Silke Biermann (Palaiseau, France)
0.3 MiB
1375 Downloads
Details
June 2008
Electronic excitations in nanostructures: an empirical pseudopotential based approach
Electronic excitations in nanostructures: an empirical pseudopotential based approach
Highlight_87.pdf
Author: G. Bester (Stuttgart, Germany)
0.8 MiB
2037 Downloads
Details
April 2008
Modeling semiconductor QDs
Modeling semiconductor QDs
Highlight_86.pdf
Author: N. Skoulidis and H. M. Polatoglou (Thessaloniki, Greece)
0.5 MiB
1852 Downloads
Details
February 2008
Local self-interaction correction of a scattering resonance: the atom in Jellium model
Local self-interaction correction of a scattering resonance: the atom in Jellium model
Highlight_85.pdf
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)
0.2 MiB
1677 Downloads
Details
December 2007
Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications
Evolutionary crystal structure prediction: overview of the USPEX method and some of its applications
Highlight_84.pdf
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)
2.2 MiB
1763 Downloads
Details
October 2007
An extensible and portable file format for electronic structure and crystallographic data
An extensible and portable file format for electronic structure and crystallographic data
Highlight_83.pdf
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
70 KiB
1400 Downloads
Details
August 2007
Relativistic effects and disordered local moments in magnets
Relativistic effects and disordered local moments in magnets
Highlight_82.pdf
Author: J.B. Staunton (University of Warwick, UK)
0.4 MiB
2515 Downloads
Details
June 2007
Linear-scaling DFT calculations with the CONQUEST code
Linear-scaling DFT calculations with the CONQUEST code
Highlight_81.pdf
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)
0.6 MiB
2714 Downloads
Details
April 2007
Calculating scattering matrices by wave function matching
Calculating scattering matrices by wave function matching
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.
1.7 MiB
3578 Downloads
Details
April 2007
Exciting properties for solids: Exact-exchange based functionals meet quasiparticle energy calculations
Exciting properties for solids: Exact-exchange based functionals meet quasiparticle energy calculations
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.
0.8 MiB
1864 Downloads
Details
December 2006
Spin orbit driven physics at surfaces
Spin orbit driven physics at surfaces
Highlight_78.pdf
Author: M. Heide, G. Bihlmayer, Ph. Mavropoulos, A. Bringer, S. Bluegel (Juelich, Germany)
1.7 MiB
3275 Downloads
Details
October 2006
Short-range correlations in disordered systems: the non-local coherent-potential approximation
0.5 MiB
2863 Downloads
Details
August 2006
Density functional theory for superconductors
Density functional theory for superconductors
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
1.7 MiB
3397 Downloads
Details
June 2006
Infrared spectrum of hydrous minerals from first-principles calculations
Infrared spectrum of hydrous minerals from first-principles calculations
Highlight_75.pdf
Author: E. Balan (Aix en Provence and Paris, France), M. Lazzeri (Paris, France), F. Mauri (Paris, France)
0.4 MiB
2215 Downloads
Details
March 2006
Core-level shifts in complex metallic systems from first principles
Core-level shifts in complex metallic systems from first principles
Highlight_74.pdf
Author: W. Olovsson (Kyoto, Japan), C. Göransson, T. Marten, and I. A. Abrikosov (Linköping, Sweden)
1.1 MiB
5153 Downloads
Details
February 2006
Octopus: a tool for the application of time-dependent density functional theory
Octopus: a tool for the application of time-dependent density functional theory
Highlight_73.pdf
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,
0.4 MiB
2895 Downloads
Details
December 2005
ONETEP: linear-scaling density-functional theory with plane waves
ONETEP: linear-scaling density-functional theory with plane waves
Highlight_72.pdf
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)
0.3 MiB
2406 Downloads
Details
October 2005
Ab initio modelling of biological systems
Ab initio modelling of biological systems
Highlight_71.pdf
Author: S. Raugei and P. Carloni (SISSA, Trieste, Italy)
1.0 MiB
2257 Downloads
Details
August 2005
Diluted magnetic semiconductors
Diluted magnetic semiconductors
Highlight_70.pdf
Author: K. Sato, H. Katayama-Yoshida (Osaka, Japan), and P.H. Dederichs (Juelich, Germany)
0.2 MiB
2922 Downloads
Details
June 2005
Many-body perturbation theory using the density-functional concept
Many-body perturbation theory using the density-functional concept
Highlight_69.pdf
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)
0.2 MiB
2049 Downloads
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April 2005
Correlated electron-Ion dynamics
Correlated electron-Ion dynamics
Highlight_68.pdf
Author: T. N. Todorov, C. G. Sanchez (Belfast, UK), D. R. Bowler (London, UK and Tsukuba, Japan), A. P. Horsfield (London, UK)
0.5 MiB
1978 Downloads
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February 2005
Kinetic energy tuning for optimising pseudopotentials and projector reduction
Kinetic energy tuning for optimising pseudopotentials and projector reduction
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)
0.2 MiB
1599 Downloads
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December 2004
"Learn on the fly": a multiscale hybrid simulation method for material systems
"Learn on the fly": a multiscale hybrid simulation method for material systems
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)
0.6 MiB
1495 Downloads
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October 2004
IKA - a multigrid-based program package for electronic structure calculations
IKA - a multigrid-based program package for electronic structure calculations
Highlight_65.pdf
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)
0.8 MiB
3038 Downloads
Details
August 2004
Partial dislocations in wurtzite GaN
Partial dislocations in wurtzite GaN
Highlight_64.pdf
Author: Kioseoglou, G. P. Dimitrakopulos, Ph. Komninou, H. M. Polatoglou, and Th. Karakostas (Thessaloniki Greece)
4.8 MiB
2968 Downloads
Details
June 2004
Core-level shifts in complex metallic systems from first principles
Core-level shifts in complex metallic systems from first principles
Highlight_63.pdf
Author: W. Olovsson (Kyoto, Japan), C. Göransson, T. Marten, and I. A. Abrikosov (Linköping, Sweden)
0.5 MiB
2422 Downloads
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April 2004
Non-reactive metal-oxide interfaces: from model calculations towards realistic simulations
Non-reactive metal-oxide interfaces: from model calculations towards realistic simulations
Highlight_62.pdf
Author: Jacek Goniakowski (Marseille and Paris, France), Christine Mottet (Marseille, France) and Claudine Noguera (Paris, France)
1.5 MiB
1479 Downloads
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February 2004
Density functional studies of molecular magnets
Density functional studies of molecular magnets
Highlight_61.pdf
Author: Andrei V. Postnikov (Yekaterinburg, Russia and Osnabrück, Germany), Jens Kortus (Stuttgart, Germany)and Mark R. Pederson (Washington DC, USA)
1.0 MiB
3992 Downloads
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December 2003
Quantum Monte Carlo and the CASINO program: highly accurate total energy calculations for finite and periodic systems
0.5 MiB
3115 Downloads
Details
October 2003
Exchange interactions, spin waves, and transition temperatures in itinerant magnets
Exchange interactions, spin waves, and transition temperatures in itinerant magnets
Highlight_59.pdf
Author: I. Turek (Brno and Prague, Czech Republic ), J. Kudrnovsky, V. Drchal (Prague, Czech Republic), and P. Bruno (Halle, Germany)
0.4 MiB
4782 Downloads
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August 2003
Realistic investigations of correlated electron systems with LDA+DMFT
Realistic investigations of correlated electron systems with LDA+DMFT
Highlight_58.pdf
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
1.4 MiB
1227 Downloads
Details
June 2003
An Introduction to maximally-localized Wannier functions
An Introduction to maximally-localized Wannier functions
Highlight_57.pdf
Author: Nicola Marzari (MIT, USA), Ivo Souza and David Vanderbilt (Rutgers, USA)
2.0 MiB
3480 Downloads
Details
April 2003
Realistic investigations of correlated electron systems with LDA+DMFT
Realistic investigations of correlated electron systems with LDA+DMFT
Highlight_56.pdf
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
0.6 MiB
3392 Downloads
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February 2003
Electric transport perpendicular to the planes
Electric transport perpendicular to the planes
Highlight_55.pdf
Author: Heike C. Herper (Gerhard-Mercator University, Duisburg, Germany and Center for Computational Materials Science, TU-Vienna, Austria)
0.2 MiB
2057 Downloads
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December 2002
Pseudo-interactions and the electron-electron cusp
Pseudo-interactions and the electron-electron cusp
Highlight_54.pdf
Author: Stephen Fahy, Paul Delaney and Jim Greer (Department of Physics and NMRC, University College, Cork, Ireland)
0.2 MiB
1992 Downloads
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October 2002
Ferromagnet/superconductor heterostructures
Ferromagnet/superconductor heterostructures
Highlight_53.pdf
Author: Mariusz Krawiec (University of Bristol, UK)
0.5 MiB
1395 Downloads
Details
August 2002
Full-potential local-orbital minimum-basis scheme (FPLO)
Full-potential local-orbital minimum-basis scheme (FPLO)
Highlight_52.pdf
Author: Klaus Koepernik, Helmut Eschrig, Ingo Opahle, Ulrike Nitzsche, Igor Chaplygin, and Manuel Richter (Leibnitz-Institut Dresden, Germany)
0.8 MiB
1685 Downloads
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June 2002
Half-ferromagnetism and Slater-Pauling behavior in the Heusler alloys
Half-ferromagnetism and Slater-Pauling behavior in the Heusler alloys
Highlight_51.pdf
Author: Iosif Galanakis, (Jülich, Germany)
0.6 MiB
1594 Downloads
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April 2002
Linear-response theory for the calculation of electron-phonon coupling within the LAPW method
Linear-response theory for the calculation of electron-phonon coupling within the LAPW method
Highlight_50.pdf
Author: C. Ambrosch-Draxl, R. Kouba (University of Graz, Austria), A. Taga, L. Nordström and B. Johansson (University of Uppsala, Sweden)
0.2 MiB
1764 Downloads
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February 2002
Optimizing structure for larger, finite systems
Optimizing structure for larger, finite systems
Highlight_49.pdf
Author: M Springborg, J.-O. Joswig, V.G. Grigoryan, C. Gräf, S. Roy and P. Sarkar (University of Saarland, Germany)
1.2 MiB
1587 Downloads
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December 2001
The SIESTA method for linear scaling ab initio simulations
The SIESTA method for linear scaling ab initio simulations
Highlight_48.pdf
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
1.2 MiB
2195 Downloads
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October 2001
Linear scaling ab initio calculations: recent progress with the Conquest code
Linear scaling ab initio calculations: recent progress with the Conquest code
Highlight_47.pdf
Author: David Bowler (University College London, UK), Tsuyoshi Miyazaki (Tsukuba, Japan), Mike Gillan (University College London, UK)
0.2 MiB
1019 Downloads
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August 2001
First-principles simulations of hemeproteins: from the active center to the full protein
First-principles simulations of hemeproteins: from the active center to the full protein
Highlight_46.pdf
Author: Carme Rovira (University of Barcelona, Spain) and Michele Parrinello (ETH Zurich, Switzerland)
1.1 MiB
1735 Downloads
Details
June 2001
Third-generation MTOs
Third-generation MTOs
Highlight_45.pdf
Author: O.K. Andersen, T. Saha-Dasgupta, S. Ezhov, L. Tsetseris, O. Jepsen, R.W. Tank, C. Arcangeli, and G. Krier (MPI Stuttgart, Germany)
1.2 MiB
1082 Downloads
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April 2001
Ab initio simulation of the proton dynamics in zeolites
Ab initio simulation of the proton dynamics in zeolites
Highlight_44.pdf
Author: L. Benco, T. Demuth, J. Hafner (University of Vienna, Austria), F. Hutschka (Total Raffinage Distribution, France), H. Toulhoat (Institut Francais du Pétrole, France)
0.4 MiB
1665 Downloads
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February 2001
Real-space relativistic spin-polarized photoemission
Real-space relativistic spin-polarized photoemission
Highlight_43.pdf
Author: M. Woods, P. Strange (University of Keele, UK), A. Ernst (MPI-Halle, Germany), and W.M. Temmerman (Daresbury Laboratory, UK)
0.1 MiB
989 Downloads
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December 2000
High-pressure phases of the alkali metals
High-pressure phases of the alkali metals
Highlight_42.pdf
Author: N.E. Christensen (University of Aarhus, Denmark) and D.L. Novikov (Arthur D. Little Inc., MA, USA)
2.0 MiB
2825 Downloads
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October 2000
Fully unconstrained noncollinear magnetism within the PAW method
Fully unconstrained noncollinear magnetism within the PAW method
Highlight_41.pdf
Author: D. Hobbs, G. Kresse and J. Hafner (University of Wien, Austria)
0.7 MiB
1701 Downloads
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August 2000
First-principles modelling of magnetic tunnel junctions
First-principles modelling of magnetic tunnel junctions
Highlight_40.pdf
Author: I.I. Oleinik, E.Yu. Tsymbal, and D.G. Pettifor (University of Oxford, UK)
0.2 MiB
1625 Downloads
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June 2000
A new theorem for embedding with application to a new hybrid method for difficult composite systems marrying configurational interaction and density functional calculations
0.1 MiB
885 Downloads
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April 2000
FLAPW goes non-collinear
FLAPW goes non-collinear
Highlight_38.pdf
Author: Ph. Kurz, G. Bihlmayer, F. Föster, S.Blügel (Jülich, Germany) and L. Nordström (University of Uppsala, Sweden)
0.2 MiB
1452 Downloads
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February 2000
Self-interaction corrected electronic structure of rare earths
Self-interaction corrected electronic structure of rare earths
Highlight_37.pdf
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)
0.1 MiB
1305 Downloads
Details
December 1999
Spin fluctuations in nearly magnetic metals from ab-initio dynamical spin susceptibility calculations
Spin fluctuations in nearly magnetic metals from ab-initio dynamical spin susceptibility calculations
Highlight_36.pdf
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)
0.2 MiB
1129 Downloads
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October 1999
Crystal field excitations as quasi-particles
Crystal field excitations as quasi-particles
Highlight_35.pdf
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
0.2 MiB
949 Downloads
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August 1999
Industrial use of electronic structure methods
Industrial use of electronic structure methods
Highlight_34.pdf
Author: Erich Wimmer, Jörg-Rüdiger Hill, Peter Gravil and Walter Wolf (Molecular Simulations, Inc., France)
0.1 MiB
1189 Downloads
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June 1999
Quasi-particles and van Hove scenario for the superconducting cuprates
Quasi-particles and van Hove scenario for the superconducting cuprates
Highlight_33.pdf
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.
0.2 MiB
928 Downloads
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April 1999
Nanotubes: mechanical and spectroscopic properties
Nanotubes: mechanical and spectroscopic properties
Highlight_32.pdf
Author: E. Hernández (University of Sussex, UK) and Angel Rubio (Universidad de Valladolid, Spain)
0.4 MiB
1088 Downloads
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February 1999
Matrix methods
Matrix methods
Highlight_31.pdf
Author: Iain S. Duff (Rutherford Appleton Laboratory, UK)
0.3 MiB
1642 Downloads
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December 1998
Nanowires: electronic and ionic structures, cohesive and transport properties
Nanowires: electronic and ionic structures, cohesive and transport properties
Highlight_30.pdf
Author: A. Ayuela, J.-L. Mozos, R.M. Nieminen and M.J. Puska (Helsinki, Finland)
0.2 MiB
1404 Downloads
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October 1998
Novel reconstruction mechanisms: a comparison between group-III-nitrides and "traditional" III-V-semiconductors
Novel reconstruction mechanisms: a comparison between group-III-nitrides and "traditional" III-V-semiconductors
Highlight_29.pdf
Author: T. K. Zywietz, J. Neugebauer, M. Scheffler (Berlin, Germany) and J. E. Northrup (Xerox Palo Alto, California, USA)
0.2 MiB
831 Downloads
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August 1998
Energetics of 3d impurities on the (001) surface of iron
Energetics of 3d impurities on the (001) surface of iron
Highlight_28.pdf
Author: B. Nonas, K. Wildberger, R. Zeller and P.H. Dederichs (Jülich, Germany)
0.2 MiB
968 Downloads
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June 1998
Reaction pathway for Co oxidation on Pt(111) from ab initio density functional theory
Reaction pathway for Co oxidation on Pt(111) from ab initio density functional theory
Highlight_27.pdf
Author: Ali Alavi, Peijun Hu, Thierry Deutsch (Belfast, UK), Pier Luigi Silvestrelli and Jurg Hütter (Stuttgart, Germany)
0.1 MiB
913 Downloads
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April 1998
Electrical conductivity of multilayer systems
Electrical conductivity of multilayer systems
Highlight_26.pdf
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)
0.2 MiB
1280 Downloads
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February 1998
Highlights of the 1997 collaborations
Highlights of the 1997 collaborations
Highlight_25.pdf
Author: Various
0.5 MiB
1773 Downloads
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December 1997
3-Body Scattering (3BS) theory of on-site correlation in narrow band materials
3-Body Scattering (3BS) theory of on-site correlation in narrow band materials
Highlight_24.pdf
Author: Franca Manghi and Massimo Rontani (Modena, Italy)
0.2 MiB
818 Downloads
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October 1997
Forces and lattice relaxations calculated by a full-potential KKR-Green's function method
Forces and lattice relaxations calculated by a full-potential KKR-Green's function method
Highlight_23.pdf
Author: T. Korhonen, N. Papanikolaou, R. Zeller, P. Dederichs (Jülich, Germany) and N. Stefanou (Athens, Greece)
0.2 MiB
1720 Downloads
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August 1997
Applying ab initio calculations in mineralogy
Applying ab initio calculations in mineralogy
Highlight_22.pdf
Author: Volker Heine (Cambridge, UK) and Björn Winkler (Kiel, Germany)
0.1 MiB
862 Downloads
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June 1997
Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions
Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions
Highlight_21.pdf
Author: Paolo Ruggerone, Alex Kley and Matthias Scheffler (Berlin, Germany)
0.2 MiB
1248 Downloads
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April 1997
Variable cell-shape molecular dynamics
Variable cell-shape molecular dynamics
Highlight_20.pdf
Author: José Luí­s Martins (Lisboa, Portugal)
0.1 MiB
1354 Downloads
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February 1997
Highlights of the 1996 collaborations
Highlights of the 1996 collaborations
Highlight_19.pdf
Author: Various
0.3 MiB
1055 Downloads
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December 1996
Paint by numbers: oxide surface chemistry using first-principles MD
Paint by numbers: oxide surface chemistry using first-principles MD
Highlight_18.pdf
Author: P.J.D. Lindan, N.M. Harrison (Daresbury, UK) and M.J. Gillan (Keele, UK)
0.2 MiB
1040 Downloads
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October 1996
Electronic structure using wavelets
Electronic structure using wavelets
Highlight_17.pdf
Author: James Annett
0.2 MiB
967 Downloads
Details
August 1996
Orbital functionals in density functional theory: the optimized effective potential method
Orbital functionals in density functional theory: the optimized effective potential method
Highlight_16.pdf
Author: T. Grabo, E.K.U. Gross and M. Lüders (Würzburg, Germany)
0.2 MiB
1400 Downloads
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June 1996
Magnetically stabilized surface alloys
Magnetically stabilized surface alloys
Highlight_15.pdf
Author: S. Blügel (Jülich, Germany)
0.2 MiB
893 Downloads
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February 1996
Non-collinear magnetism: effects of symmetry and relativity
Non-collinear magnetism: effects of symmetry and relativity
Highlight_14.pdf
Author: L.M. Sandratskii and J. Kübler (Darmstadt, Germany)
0.2 MiB
1833 Downloads
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February 1996
Highlights of the 1995 collaborations
Highlights of the 1995 collaborations
Highlight_13.pdf
Author: Various
0.2 MiB
841 Downloads
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December 1995
Ab initio calculation of giant magnetoresistance in magnetic multilayers
Ab initio calculation of giant magnetoresistance in magnetic multilayers
Highlight_12.pdf
Author: Peter Zahn, Ingrid Mertig, Manuel Richter and Helmut Eschrig (Dresden, Germany)
0.1 MiB
1413 Downloads
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October 1995
First-principles simulations of nanoindentation and atomic force microscopy on silicon surfaces
First-principles simulations of nanoindentation and atomic force microscopy on silicon surfaces
Highlight_11.pdf
Author: Ruben Perez, Michael C. Payne (Cambridge, UK), Ivan Stich and Kiyoyuki Terakura (Tsukuba, Japan)
0.1 MiB
1813 Downloads
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August 1995
Mixed-stack organic charge-transfer compounds (a few steps in the jungle)
Mixed-stack organic charge-transfer compounds (a few steps in the jungle)
Highlight_10.pdf
Author: C. Koenig and C. Hoerner (Rennes, France)
0.1 MiB
955 Downloads
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June 1995
On oscillations of thermodynamic quantities for degenerate fermi gas at low temperatures
On oscillations of thermodynamic quantities for degenerate fermi gas at low temperatures
Highlight_09.pdf
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)
0.2 MiB
1028 Downloads
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April 1995
Comment on: porous silicon
Comment on: porous silicon
Highlight_08.pdf
Author: O. Bisi (Trento, Italy)
88 KiB
1247 Downloads
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February 1995
Galvano-magnetic and magneto-optical properties of transition metal systems
Galvano-magnetic and magneto-optical properties of transition metal systems
Highlight_07.pdf
Author: H. Ebert (München, Germany), G.-Y. Guo (Daresbury,UK) and J. Banhart (Bremen, Germany)
0.2 MiB
939 Downloads
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December 1994
The Bogoliubov-de Gennes (BDG) equations for superconductors: why and how we solve them
The Bogoliubov-de Gennes (BDG) equations for superconductors: why and how we solve them
Highlight_06.pdf
Author: B.L. Györffy and P. Miller (Bristol, UK)
0.2 MiB
2084 Downloads
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October 1994
Comment on How do Hartree-Fock and DFT-LDA (density functional theory in local density approximation for exchange and correlation) compare ?
52 KiB
1286 Downloads
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February 1994
Comment on: electronic structure of cerium in the self-interaction corrected local spin density approximation
Comment on: electronic structure of cerium in the self-interaction corrected local spin density approximation
Highlight_01.pdf
Author: A. Svane (Aarhus, Denmark), Z. Szotek, W.M. Temmerman (Daresbury, UK) and H. Winter (Karlsruhe, Germany)
0.1 MiB
876 Downloads
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Ab initio (from electronic structure) calculation of complex processes in materials