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Optimization algorithm for the generation of ONCV pseudopotentials

Computer physics communications, 2015-11, Vol.196 (C), p.36-44

2015

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All-Electron Plane-Wave Electronic Structure Calculations

Journal of chemical theory and computation, 2023-02, Vol.19 (4), p.1300-1309

Gygi, François

2023

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Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale

The journal of physical chemistry letters, 2013-08, Vol.4 (15), p.2477-2481

2013

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Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3054-3061

2011

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Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals

The journal of physical chemistry letters, 2015-08, Vol.6 (15), p.2902-2908

2015

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Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems

Journal of chemical theory and computation, 2015-10, Vol.11 (10), p.4655-4663

2015

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Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164101-164101

2019

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Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

Journal of chemical theory and computation, 2013-01, Vol.9 (1), p.582-587

2013

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First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

The journal of physical chemistry letters, 2018-06, Vol.9 (11), p.3068-3073

2018

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First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

Journal of chemical theory and computation, 2011-05, Vol.7 (5), p.1443-1449

2011

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Free-Energy Landscape and Isomerization Rates of Au4 Clusters at Finite Temperatures

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-06, Vol.126 (21), p.3392-3400

2022

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Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

Journal of chemical theory and computation, 2013-09, Vol.9 (9), p.4124-4130

2013

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Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element

Journal of the American Chemical Society, 2009-02, Vol.131 (5), p.1903-1909

2009

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Capturing the Complete Reaction Profile of a C–H Bond Activation

Journal of the American Chemical Society, 2021-04, Vol.143 (16), p.6060-6064

2021

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A scalable and accurate algorithm for the computation of Hartree–Fock exchange

Computer physics communications, 2010-05, Vol.181 (5), p.855-860

2010

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Dimensionality and heat transport in Si-Ge superlattices

Applied physics letters, 2013-02, Vol.102 (7)

2013

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Melting of ice under pressure

Proceedings of the National Academy of Sciences - PNAS, 2008-09, Vol.105 (39), p.14779-14783

2008

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Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

The journal of physical chemistry letters, 2021-03, Vol.12 (11), p.2954-2962

2021

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Electronic Structure of Thiolate-Covered Gold Nanoparticles: Au102(MBA)44

ACS nano, 2008-09, Vol.2 (9), p.1896-1902

2008

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Equilibration and analysis of first-principles molecular dynamics simulations of water

The Journal of chemical physics, 2018-03, Vol.148 (12), p.124501-124501

2018

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OPTIMIZING HALLEY'S ITERATION FOR COMPUTING THE MATRIX POLAR DECOMPOSITION

SIAM journal on matrix analysis and applications, 2010-01, Vol.31 (5), p.2700-2720

2010

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Compact representations of Kohn-Sham invariant subspaces

Physical review letters, 2009-04, Vol.102 (16), p.166406-166406, Article 166406

Gygi, François

2009

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The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers

Nature materials, 2018-12, Vol.17 (12), p.1122-1127

2018

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A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications

The Journal of chemical physics, 2012-06, Vol.136 (22), p.224107-224107

2012

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Density functional theory for efficient ab initio molecular dynamics simulations in solution

Journal of computational chemistry, 2002-04, Vol.23 (6), p.662-666

2002

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Optimization algorithm for the generation of ONCV pseudopotentials

All-Electron Plane-Wave Electronic Structure Calculations

Strongly Anisotropic Dielectric Relaxation of Water at the Nanoscale

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals

Performance and Accuracy of Recursive Subspace Bisection for Hybrid DFT Calculations in Inhomogeneous Systems

Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional

Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

First-Principles Simulations of Liquid Water Using a Dielectric-Dependent Hybrid Functional

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

Free-Energy Landscape and Isomerization Rates of Au4 Clusters at Finite Temperatures

Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

Imperfect Crystal and Unusual Semiconductor: Boron, a Frustrated Element

Capturing the Complete Reaction Profile of a C–H Bond Activation

A scalable and accurate algorithm for the computation of Hartree–Fock exchange

Dimensionality and heat transport in Si-Ge superlattices

Melting of ice under pressure

Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium

Electronic Structure of Thiolate-Covered Gold Nanoparticles: Au102(MBA)44

Equilibration and analysis of first-principles molecular dynamics simulations of water

OPTIMIZING HALLEY'S ITERATION FOR COMPUTING THE MATRIX POLAR DECOMPOSITION

Compact representations of Kohn-Sham invariant subspaces

The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers

A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications

Density functional theory for efficient ab initio molecular dynamics simulations in solution

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