Xavier Gonze

发表

Temperature dependence in Abinit

Samuel Poncé, Gabriel Geadah-Antonius, Yannick Gillet, 2014 .

A High-Throughput Computational Search for New Transparent Conducting Oxides

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013 .

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

Matthieu Verstraete, Philippe Ghosez, Masayoshi Mikami, 2002 .

How to design low hole effective mass p-type transparent conducting oxides? A high-throughput computational analysis

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013 .

The ETSF: An e-Infrastructure That Bridges Simulations and Experiments

Giovanni Onida, Xavier Gonze, Yann Pouillon, 2012, Computing in Science & Engineering.

Finding the lowest electron effective mass oxides through high-throughput computing

Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier, 2014 .

A ManyBody approach to the electronphonon problem based on a rigorous merging with DensityFunctional and DensityFunctional Perturbation Theory

Samuel Poncé, Xavier Gonze, Andrea Carlo Marini, 2014 .

Organizing Software Growth and Distributed Development: The Case of Abinit

Thierry Deutsch, Xavier Gonze, Yann Pouillon, 2011, Computing in Science & Engineering.

Implementation of Density-Functional Perturbation Theory within ABINIT: Projector Augmented-Waves and Spin-Orbit

Matthieu Verstraete, Xavier Gonze, Christophe Audouze, 2012 .

ABINIT: First-principles approach to material and nanosystem properties

Stefan Goedecker, Thierry Deutsch, Giovanni Onida, 2009, Comput. Phys. Commun..

Identification and design of low hole effective mass p-type transparent conducting oxides through high-throughput computing

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2014 .

Efficient on-the-fly interpolation technique for Bethe-Salpeter calculations of optical spectra

Yannick Gillet, Xavier Gonze, Matteo Giantomassi, 2016, Comput. Phys. Commun..

Validation in Abinit of ZPM

Samuel Poncé, Gabriel Geadah-Antonius, Paul Boulanger, 2011 .

Sharing electronic structure and crystallographic data with ETSF_IO

Xavier Gonze, Matthieu J. Verstraete, Yann Pouillon, 2008, Comput. Phys. Commun..

Recent developments in the ABINIT software package

Fang Liu, Flavio Abreu Araujo, Gian-Marco Rignanese, 2016, Comput. Phys. Commun..

Highthroughput computational search for high mobility transparent conducting oxides

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2015 .

Highthroughput computational search for high mobility p and n-type transparent oxides

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2015 .

A brief introduction to the ABINIT software package

Xavier Gonze, X. Gonze, 2005 .

The ABINIT software project

Xavier Gonze, Douglas C. Allan, D. Allan, 2001 .

Strong electron-phonon coupling from thermal measurements in a YBa2Cu3O7 - Type superconducting compound

Alain M. Jonas, Xavier Gonze, Vincent Bayot, 1987 .

What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis.

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2014 .

Testing the Abinit implementation of the temperature dependence on the electronic structure

Samuel Poncé, Paul Boulanger, Xavier Gonze, 2011 .

First-principles study of resonant Raman intensities in semiconductors: the role of excitonic effects

Yannick Gillet, Xavier Gonze, Claudia Draxl, 2014 .

Accelerating materials discovery with ab initio methods through high-throughput and data mining

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013 .

The ETSF : an e-infrastructure to bridge simulation and experiment

Giovanni Onida, Xavier Gonze, Yann Pouillon, 2012 .

The ABINIT software project : density-functional theory and beyond

Xavier Gonze, Douglas C. Allan, 2002 .

Improvements of STM calculations and kinetic energy density implementation in ABINIT.

Jean-Christophe Charlier, Gian-Marco Rignanese, Xavier Gonze, 2009 .

Wannier functions approach to van der Waals interactions in ABINIT

Xavier Gonze, Yann Pouillon, Aldo H. Romero, 2012, Comput. Phys. Commun..

Identification of Low Hole Effective Mass Novel p-type Transparent Conducting Oxides by High-Throughput Computing

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013 .

The free software project for atomic-scale simulations

Xavier Gonze, G. Zerah, K. W. Jakobsen, 2004 .

Validation of the zero-point motion calculations and many-body effects in diamond

Samuel Poncé, Gabriel Geadah-Antonius, Xavier Gonze, 2013 .

The Abinit project: Impact, environment and recent developments

Wei Chen, Jordan Bieder, Eric Bousquet, 2020, Comput. Phys. Commun..

AbinitGUI : what's up, doc ?

Flavio Abreu Araujo, Yannick Gillet, Xavier Gonze, 2015 .

Update on the Abinit GUI

Flavio Abreu Araujo, Yannick Gillet, Xavier Gonze, 2014 .

Frequency dependent Raman spectrum of silicon from first principles

Yannick Gillet, Xavier Gonze, Matteo Giantomassi, 2012 .

Accurate effective masses from first principles

Xavier Gonze, Jonathan Laflamme Janssen, 2014 .

Specification of an extensible and portable file format for electronic structure and crystallographic data pdf

Xavier Gonze, Matthieu J. Verstraete, Yann Pouillon, 2008, ArXiv.

Identification and design of novel p-type Transparent Conducting Oxides through high-throughput computing

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013 .

Validation based on electron-phonon matrix element in Abinit and PWSCF/Yambo/EPW

Gabriel Geadah-Antonius, Andrea Marini, Xavier Gonze, 2012 .

On the merging of DF(P)T and Many-Body Perturbation theory: a practical scheme

Samuel Poncé, Xavier Gonze, Andrea Carlo Marini, 2013 .

Thermal properties and electron-phonon interactions in a YBa2Cu307- superconducting compound

Alain M. Jonas, Xavier Gonze, Vincent Bayot, 1987 .

High-throughput ab initio computations for materials discovery and the Materials project Database

Kristin A. Persson, Shyue Ping Ong, Gerbrand Ceder, 2012 .

Finding low hole effective mass p-type Transparent Conducting Oxides through high-throughput computing

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013 .

Harnessing the power of modern package management tools for a large Fortran-90-based project: the mutation of ABINIT

Xavier Gonze, Yann Pouillon, 2008 .

The Zero-Point Renormalization in Diamond

Samuel Poncé, Gabriel Geadah-Antonius, Xavier Gonze, 2013 .

Theoretical approaches to the temperature and zero‐point motion effects on the electronic band structure

Xavier Gonze, Paul Boulanger, Michel Côté, 2011 .

High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening

Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier, 2016 .

Density functional perturbation theory with spin-orbit coupling: Phonon band structure of lead

Matthieu Verstraete, Xavier Gonze, G. Zerah, 2008 .

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum.

Xavier Gonze, Alfredo Pasquarello, P. Umari, 2003, Physical review letters.

First-principles study of the electro-optic effect in ferroelectric oxides.

Philippe Ghosez, Xavier Gonze, X. Gonze, 2004, Physical review letters.

Erratum: Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation [Phys. Rev. B 90 , 214304 (2014)]

Samuel Poncé, Yannick Gillet, Xavier Gonze, 2017 .

Nitrogen incorporation at Si(001)-SiO2 interfaces: Relation between N 1s core-level shifts and microscopic structure

Jean-Christophe Charlier, Gian-Marco Rignanese, Xavier Gonze, 1997 .

First-principle study of materials involved in incommensurate transitions

Xavier Gonze, Razvan Caracas, X. Gonze, 2005 .

Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme

Xavier Gonze, Alfredo Pasquarello, Paolo Umari, 2004 .

High-throughput density-functional perturbation theory phonons for inorganic materials

Gian-Marco Rignanese, Kristin A Persson, Xavier Gonze, 2018, Scientific data.

First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm

Xavier Gonze, X. Gonze, 1997 .

Vibrational and dielectric properties of the bulk transition metal dichalcogenides

Xavier Gonze, Matthieu J. Verstraete, N. A. Pike, 2018, Physical Review Materials.

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

Jean-Christophe Charlier, Gian-Marco Rignanese, Xavier Gonze, 2000 .

Ab initiodetermination of the ground-state properties ofCa2MgSi2O7åkermanite

Xavier Gonze, Razvan Caracas, X. Gonze, 2003 .

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Matthias Wuttig, Xavier Gonze, Jean-Yves Raty, 2017, Advanced materials.

Precise effective masses from density functional perturbation theory

Yannick Gillet, Xavier Gonze, Alexandre Martin, 2016 .

Erratum: “Temperature dependence of the electronic structure of semiconductors and insulators” [J. Chem. Phys. 143, 102813 (2015)]

Matthieu Verstraete, Samuel Poncé, Yannick Gillet, 2017 .

First-principles study of excitonic effects in Raman intensities

Yannick Gillet, Xavier Gonze, Matteo Giantomassi, 2013, 1309.1850.

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

Xavier Gonze, R. W. Nunes, 2001 .

Interatomic force constants including the DFT-D dispersion contribution

Xavier Gonze, Marc Torrent, X. Gonze, 2016, 1801.08741.

Phonon band structure and electron-phonon interactions in metallic nanowires

Matthieu Verstraete, Xavier Gonze, X. Gonze, 2006 .

First-principle studies of the lattice dynamics of crystals, and related properties

Gian-Marco Rignanese, Xavier Gonze, Razvan Caracas, 2005 .

Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fr\"ohlich polaron

Lucia Reining, Xavier Gonze, Anna Miglio, 2017, 1710.07594.

Band widths and gaps from the Tran-Blaha functional: Comparison with many-body perturbation theory

Gian-Marco Rignanese, Xavier Gonze, Anna Miglio, 2013, 1302.6756.

Beyond the one-dimensional configuration coordinate model of photoluminescence

Masayoshi Mikami, Xavier Gonze, Anna Miglio, 2019, Physical Review B.

Finite homogeneous electric fields in the augmented plane wave formalism : applications to linear and nonlinear response

Xavier Gonze, M. Torrent, Matteo Giantomassi, 2012 .

Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure

Xavier Gonze, Gabriel Antonius, X. Gonze, 2015, 1505.07738.

First-principles study of dynamical and dielectric properties of tetragonal zirconia

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

First-principles study of paraelectric and ferroelectric CsH2PO4 including dispersion forces: Stability and related vibrational, dielectric, and elastic properties

Gian-Marco Rignanese, Xavier Gonze, Matteo Giantomassi, 2017, 1801.08756.

Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation

Yannick Gillet, Andrea Marini, Xavier Gonze, 2014, 1408.2752.

Energetics of negatively curved graphitic carbon

Xavier Gonze, Thomas Lenosky, M. Teter, 1992, Nature.

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

Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze, 2013, Nature Communications.

Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory

Xavier Gonze, X. Gonze, Chang-Rim Lee, 1997 .

Relationship of Kohn-Sham eigenvalues to excitation energies

Xavier Gonze, Cyrus J. Umrigar, A. Savin, 1998 .

Projector augmented-wave approach to density-functional perturbation theory

Xavier Gonze, Christophe Audouze, F. Jollet, 2006 .

Exchange-correlation potentials in the adiabatic connection fluctuation-dissipation framework

Xavier Gonze, Yann-Michel Niquet, M. Fuchs, 2003 .

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

Xavier Gonze, G. Zerah, F. Jollet, 2008 .

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier, 2017, 1710.06028.

Accurate density functionals: Approaches using the adiabatic-connection fluctuation-dissipation theorem

Xavier Gonze, M. Fuchs, X. Gonze, 2002 .

Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method

Xavier Gonze, X. Gonze, P. Anglade, 2008 .

Photoelasticity of alpha-quartz from first principles

Xavier Gonze, F Detraux, 2001 .

Consistent treatment of charged systems within periodic boundary conditions: The projectoraugmented-wave and pseudopotential methods revisited

Xavier Gonze, F. Jollet, Fabien Bruneval, 2014 .

Time-dependent density functional theory study of charge transfer in collisions

Xavier Gonze, Guillermo Avendaño-Franco, Bernard Piraux, 2012, Theoretical Chemistry Accounts.

Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level

Xavier Gonze, Christophe Audouze, F. Jollet, 2008 .

First-principles calculation of the electronic, dielectric, and dynamical properties of CaF2

Matthieu Verstraete, Xavier Gonze, X. Gonze, 2003 .

How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis

Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier, 2014 .

First-principles study of structural, electronic, dynamical, and dielectric properties of zircon

Gian-Marco Rignanese, Xavier Gonze, Alfredo Pasquarello, 2001 .

First-principles study of crystals exhibiting an incommensurate phase transition

Xavier Gonze, Razvan Caracas, F Detraux, 2001 .