Xavier Gonze
Xavier Gonze
Professor of Computational Material Science (UCLouvain, Belgium and Skoltech, Russia)
Email verificata su uclouvain.be - Home page
Citata da
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First-principles computation of material properties: the ABINIT software project
X Gonze, JM Beuken, R Caracas, F Detraux, M Fuchs, GM Rignanese, ...
Computational Materials Science 25 (3), 478-492, 2002
ABINIT: First-principles approach to material and nanosystem properties
X Gonze, B Amadon, PM Anglade, JM Beuken, F Bottin, P Boulanger, ...
Computer Physics Communications 180 (12), 2582-2615, 2009
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
X Gonze, C Lee
Physical Review B 55 (16), 10355, 1997
A brief introduction to the ABINIT software package
X Gonze
Zeitschrift für Kristallographie-Crystalline Materials 220 (5/6), 558-562, 2005
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm
X Gonze
Physical Review B 55 (16), 10337, 1997
Analysis of separable potentials
X Gonze, R Stumpf, M Scheffler
Physical Review B 44 (16), 8503, 1991
Analysis of separable potentials
X Gonze, R Stumpf, M Scheffler
Physical Review B 44 (16), 8503, 1991
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), 2016
Adiabatic density-functional perturbation theory
X Gonze
Physical Review A 52 (2), 1096, 1995
Dynamical atomic charges: The case of compounds
P Ghosez, JP Michenaud, X Gonze
Physical Review B 58 (10), 6224, 1998
Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure
M Torrent, F Jollet, F Bottin, G Zérah, X Gonze
Computational Materials Science 42 (2), 337-351, 2008
Energetics of negatively curved graphitic carbon
T Lenosky, X Gonze, M Teter, V Elser
Nature 355 (6358), 333-335, 1992
Dielectric tensor, effective charges, and phonons in α-quartz by variational density-functional perturbation theory
X Gonze, DC Allan, MP Teter
Physical Review Letters 68 (24), 3603, 1992
Recent developments in the ABINIT software package
X Gonze, F Jollet, FA Araujo, D Adams, B Amadon, T Applencourt, ...
Computer Physics Communications 205, 106-131, 2016
Identification and design principles of low hole effective mass p-type transparent conducting oxides
G Hautier, A Miglio, G Ceder, GM Rignanese, X Gonze
Nature communications 4 (1), 1-7, 2013
Accurate exchange-correlation potentials and total-energy components for the helium isoelectronic series
CJ Umrigar, X Gonze
Physical Review A 50 (5), 3827, 1994
Density-functional approach to nonlinear-response coefficients of solids
X Gonze, JP Vigneron
Physical Review B 39 (18), 13120, 1989
First-principles study of the electronic properties of graphite
JC Charlier, X Gonze, JP Michenaud
Physical Review B 43 (6), 4579, 1991
Ab initio calculation of the thermodynamic properties and atomic temperature factors of α-quartz and stishovite
C Lee, X Gonze
Physical Review B 51 (13), 8610, 1995
Density-polarization functional theory of the response of a periodic insulating solid to an electric field
X Gonze, P Ghosez, RW Godby
Physical review letters 74 (20), 4035, 1995
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