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Temperature dependence of the electronic structure of semiconductors and insulators

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102813-102813

2015

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The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

Computer physics communications, 2018-05, Vol.226, p.39-54

2018

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Many-Body Effects on the Zero-Point Renormalization of the Band Structure

Physical review letters, 2014-05, Vol.112 (21), Article 215501

2014

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Atypical Exciton–Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy

Nano letters, 2016-04, Vol.16 (4), p.2363-2368

2016

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

Physical review. B, Condensed matter and materials physics, 2015-08, Vol.92 (8), Article 085137

2015

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Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point

Physical review. B, Condensed matter and materials physics, 2015-06, Vol.91 (22), Article 224310

2015

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

Physical review. B, Condensed matter and materials physics, 2005-03, Vol.71 (12), p.125107.1-125107.14, Article 125107

2005

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Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation

Physical review. B, Condensed matter and materials physics, 2014-12, Vol.90 (21), Article 214304

2014

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

Annalen der Physik, 2011-01, Vol.523 (1-2), p.168-178

2011

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Band offsets at the Si/SiO2 interface from many-body perturbation theory

Physical review letters, 2008-05, Vol.100 (18), p.186401-186401

2008

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

The Journal of chemical physics, 2005-03, Vol.122 (9), p.094116-094116

2005

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ABINIT: First-principles approach to material and nanosystem properties

Computer physics communications, 2009-12, Vol.180 (12), p.2582-2615

2009

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Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo

Computational materials science, 2014-02, Vol.83, p.341-348

2014

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

Computational materials science, 2002-11, Vol.25 (3), p.478-492

2002

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Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations

Physical review. B, 2017-10, Vol.96 (15)

2017

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

The Journal of chemical physics, 2017-03, Vol.146 (9)

2017

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First-principles characterization of the electronic and optical properties of hexagonal LiIO3

Optical materials, 2014-07, Vol.36 (9), p.1494-1501

2014

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Casting light on the darkening of colors in historical paintings

Physical review letters, 2013-11, Vol.111 (20), p.208302-208302, Article 208302

2013

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

Physical review. B, Condensed matter and materials physics, 2004-05, Vol.69 (18), p.184301.1-184301.10, Article 184301

2004

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Computed electronic and optical properties of SnO2 under compressive stress

Optical materials, 2014-12, Vol.38, p.161-166

2014

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Band-gap energy in the random-phase approximation to density-functional theory

Physical review. B, Condensed matter and materials physics, 2004-12, Vol.70 (24), p.245115.1-245115.12, Article 245115

2004

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Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response

Computational materials science, 2012-06, Vol.58, p.113-118

2012

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Approximations in first-principles volumetric thermal expansion determination

Physical review. B, 2024-07, Vol.110 (1), Article 014103

2024

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Precise effective masses from density functional perturbation theory

Physical review. B, 2016-05, Vol.93 (20), Article 205147

2016

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Temperature dependence of the electronic structure of semiconductors and insulators

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table

Many-Body Effects on the Zero-Point Renormalization of the Band Structure

Atypical Exciton–Phonon Interactions in WS2 and WSe2 Monolayers Revealed by Resonance Raman Spectroscopy

Recent developments in the ABINIT software package

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

Many-body perturbation theory approach to the electron-phonon interaction with density-functional theory as a starting point

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

Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation

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

Band offsets at the Si/SiO2 interface from many-body perturbation theory

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

ABINIT: First-principles approach to material and nanosystem properties

Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo

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

Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations

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

First-principles characterization of the electronic and optical properties of hexagonal LiIO3

Casting light on the darkening of colors in historical paintings

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

Computed electronic and optical properties of SnO2 under compressive stress

Band-gap energy in the random-phase approximation to density-functional theory

Finite homogeneous electric fields in the projector augmented wave formalism: Applications to linear and nonlinear response

Approximations in first-principles volumetric thermal expansion determination

Precise effective masses from density functional perturbation theory

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