Xavier Gonze

Research.com Recognitions

• 2007 - Fellow of American Physical Society (APS) Citation For contributions to densityfunctional perturbation theory and its application to dielectric properties, and for leadership in opensource software development for the electronic structure community

Overview

Best Publications

• First-principles computation of material properties: the ABINIT software project

  Xavier Gonze;Jean-Michel Beuken;R. Caracas;F Detraux

  3830
  Citations

• ABINIT: First-principles approach to material and nanosystem properties

  Xavier Gonze;B. Amadon;P.-M. Anglade;Jean-Michel Beuken

  3186
  Citations

• A brief introduction to the ABINIT software package

  Xavier Gonze;Gian-Marco Rignanese;Matthieu J. Verstraete;Jean-Michel Beuken

  1618
  Citations

• Reproducibility in density functional theory calculations of solids

  Kurt Lejaeghere;Gustav Bihlmayer;Torbjörn Björkman;Torbjörn Björkman;Peter Blaha

  1523
  Citations

• Recent developments in the ABINIT software package

  X. Gonze;F. Jollet;F. Abreu Araujo;D. Adams

  911
  Citations

• Identification and design principles of low hole effective mass p -type transparent conducting oxides

  Geoffroy Hautier;Anna Miglio;Gerbrand Ceder;Gian-Marco Rignanese

  704
  Citations

• Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

  Marc Torrent;François Jollet;François Bottin;Gilles Zérah

  701
  Citations

• The Abinit project: Impact, environment and recent developments

  Xavier Gonze;Bernard Amadon;Gabriel Antonius;Frédéric Arnardi

  698
  Citations

• Dynamical atomic charges: The case of ABO(3) compounds

  Unknown

  691
  Citations

• Dielectric tensor, effective charges, and phonons in alpha -quartz by variational density-functional perturbation theory.

  Unknown

  538
  Citations

• Energetics of negatively curved graphitic carbon

  Thomas Lenosky;Xavier Gonze;Michael Teter;Michael Teter;Vert Elser

  516
  Citations

• Ab-initio Calculation of the Thermodynamic Properties and Atomic Temperature Factors of Sio2 Alpha-quartz and Stishovite

  Changyol Lee;Xavier Gonze

  416
  Citations

• First-principles study of the electronic properties of graphite

  Jean-Christophe Charlier;Xavier Gonze;Jean-Pierre Michenaud

  395
  Citations

• Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory

  M. Veithen;X. Gonze;Philippe Ghosez

  376
  Citations

• Berry-phase treatment of the homogeneous electric field perturbation in insulators

  Unknown

  349
  Citations

• Incipient Metals: Functional Materials with a Unique Bonding Mechanism.

  Matthias Wuttig;Matthias Wuttig;Volker L. Deringer;Xavier Gonze;Christophe Bichara

  336
  Citations

• Interatomic force constants from first-principles: the case of alpha-quartz

  Xavier Gonze;Jean-Christophe Charlier;D.C. Allan;M.P. Teter;M.P. Teter

  316
  Citations

• ABINIT: Overview and focus on selected capabilities.

  Aldo H. Romero;Douglas C. Allan;Bernard Amadon;Gabriel Antonius

  315
  Citations

• First-principles study of the electronic properties of simple hexagonal graphite

  Jean-Christophe Charlier;Jean-Pierre Michenaud;Xavier Gonze

  305
  Citations

• Density-polarization Functional Theory of the Response of a Periodic Insulating Solid To An Electric-field

  X. Gonze;Philippe Ghosez;R. W. Godby

  304
  Citations

• Describing static correlation in bond dissociation by Kohn–Sham density functional theory

  Martin Fuchs;Y.-M. Niquet;X. Gonze;Kieron Burke

  252
  Citations

• First-principles study of the stacking effect on the electronic properties of graphite(s)

  Jean-Christophe Charlier;Xavier Gonze;Jean-Pierre Michenaud

  244
  Citations

• Relationship of Kohn-Sham eigenvalues to excitation energies

  A. Savin;C.J. Umrigar;Xavier Gonze

  238
  Citations

• Graphite Interplanar Bonding: Electronic Delocalization and van der Waals Interaction

  Jean-Christophe Charlier;Xavier Gonze;Jean-Pierre Michenaud

  230
  Citations

• Born Effective Charges of Barium-titanate - Band-by-band Decomposition and Sensitivity To Structural Features

  P. Ghosez;Xavier Gonze;Philippe Lambin;Jean-Pierre Michenaud

  219
  Citations

• First-principles investigation of high- κ dielectrics: Comparison between the silicates and oxides of hafnium and zirconium

  G.-M. Rignanese;X. Gonze;Gyuchang Jun;Kyeongjae Cho

  205
  Citations

• First-principles molecular-dynamics study of the (0001) alpha-quartz surface

  G.-M. Rignanese;Alessandro De Vita;J.-C. Charlier;X. Gonze

  204
  Citations