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.

January 2017
Highlight 134
Highlight 134
Highlight_134_3.pdf
2.9 MiB
0 Downloads
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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
955.0 KiB
579 Downloads
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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
474 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
646.9 KiB
711 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
308 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
618 Downloads
Details
October 2015
2015 Psi-k Conference
2015 Psi-k Conference
Highlight_128.pdf
Author: Angel Rubio and Risto Nieminen
7.3 MiB
905 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)
267.0 KiB
1576 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
1007 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
344 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
977 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
524 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
369 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)
269.4 KiB
571 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
478 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
478.6 KiB
276 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
420 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
473 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'
610.3 KiB
409 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)
703.4 KiB
330 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
128.3 KiB
294 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)
483.9 KiB
576 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)
523.6 KiB
690 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
368 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
232 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,
343.6 KiB
284 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
269 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)
487.4 KiB
641 Downloads
Details
October 2011
Calculation of dispersion energies
Calculation of dispersion energies
Highlight_107.pdf
Author: John F Dobson and Timothy Gould (Nathan, Australia)
244.7 KiB
515 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)
928.4 KiB
442 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
934 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
892 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.)
366.8 KiB
369 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
277 Downloads
Details
October 2010
Correlation effects in transition metals and their alloys studied by the fully self-consistent KKR+DMFT method
1.4 MiB
459 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
1047 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),
459.1 KiB
504 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
257 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
748 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)
295.4 KiB
579 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
604 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.)
580.0 KiB
232 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)
419.8 KiB
443 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
264 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.)
473.7 KiB
233 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)
333.9 KiB
271 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
357 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)
281.9 KiB
298 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)
868.3 KiB
249 Downloads
Details
April 2008
Modeling semiconductor QDs
Modeling semiconductor QDs
Highlight_86.pdf
Author: N. Skoulidis and H. M. Polatoglou (Thessaloniki, Greece)
495.1 KiB
322 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)
253.8 KiB
266 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
333 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
70.2 KiB
305 Downloads
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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)
382.5 KiB
517 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)
639.7 KiB
548 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
739 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.
773.9 KiB
317 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
320 Downloads
Details
October 2006
Short-range correlations in disordered systems: the non-local coherent-potential approximation
521.4 KiB
577 Downloads
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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
572 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)
428.4 KiB
489 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
1192 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,
458.0 KiB
306 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)
344.6 KiB
521 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
494 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)
213.1 KiB
645 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)
153.6 KiB
450 Downloads
Details
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)
524.6 KiB
390 Downloads
Details
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)
186.7 KiB
328 Downloads
Details
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)
638.1 KiB
310 Downloads
Details
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)
792.0 KiB
476 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
497 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)
507.9 KiB
500 Downloads
Details
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
271 Downloads
Details
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
756 Downloads
Details
December 2003
Quantum Monte Carlo and the CASINO program: highly accurate total energy calculations for finite and periodic systems
522.4 KiB
268 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)
374.1 KiB
791 Downloads
Details
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
280 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
291 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
622.8 KiB
189 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)
216.3 KiB
289 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)
159.4 KiB
385 Downloads
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October 2002
Ferromagnet/superconductor heterostructures
Ferromagnet/superconductor heterostructures
Highlight_53.pdf
Author: Mariusz Krawiec (University of Bristol, UK)
524.7 KiB
212 Downloads
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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)
847.3 KiB
338 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)
643.7 KiB
461 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)
179.6 KiB
711 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
336 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
657 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)
202.9 KiB
242 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
248 Downloads
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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
295 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)
384.0 KiB
262 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)
139.0 KiB
256 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
487 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)
703.6 KiB
331 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)
167.5 KiB
358 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
106.3 KiB
213 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)
238.5 KiB
305 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)
110.2 KiB
273 Downloads
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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)
171.8 KiB
293 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
174.2 KiB
223 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)
119.8 KiB
315 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.
212.0 KiB
254 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)
372.9 KiB
268 Downloads
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February 1999
Matrix methods
Matrix methods
Highlight_31.pdf
Author: Iain S. Duff (Rutherford Appleton Laboratory, UK)
265.2 KiB
332 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)
162.6 KiB
255 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)
218.8 KiB
198 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)
171.4 KiB
257 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)
125.8 KiB
240 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)
204.4 KiB
281 Downloads
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February 1998
Highlights of the 1997 collaborations
Highlights of the 1997 collaborations
Highlight_25.pdf
Author: Various
555.2 KiB
548 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)
214.5 KiB
214 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)
187.2 KiB
312 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)
120.0 KiB
230 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)
212.6 KiB
243 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)
150.3 KiB
311 Downloads
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February 1997
Highlights of the 1996 collaborations
Highlights of the 1996 collaborations
Highlight_19.pdf
Author: Various
282.3 KiB
265 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)
179.6 KiB
218 Downloads
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October 1996
Electronic structure using wavelets
Electronic structure using wavelets
Highlight_17.pdf
Author: James Annett
157.2 KiB
216 Downloads
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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)
250.3 KiB
367 Downloads
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June 1996
Magnetically stabilized surface alloys
Magnetically stabilized surface alloys
Highlight_15.pdf
Author: S. Blügel (Jülich, Germany)
252.5 KiB
228 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)
174.7 KiB
303 Downloads
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February 1996
Highlights of the 1995 collaborations
Highlights of the 1995 collaborations
Highlight_13.pdf
Author: Various
185.2 KiB
251 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)
153.2 KiB
298 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)
150.0 KiB
416 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)
136.2 KiB
209 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)
185.0 KiB
201 Downloads
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April 1995
Comment on: porous silicon
Comment on: porous silicon
Highlight_08.pdf
Author: O. Bisi (Trento, Italy)
88.3 KiB
254 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)
231.2 KiB
203 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)
220.1 KiB
221 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 ?
52.3 KiB
340 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)
100.9 KiB
263 Downloads
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Ab initio (from electronic structure) calculation of complex processes in materials