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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

The Journal of chemical physics, 2012-09, Vol.137 (12), p.120901-120901

2012

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Lattice energies of molecular solids from the random phase approximation with singles corrections

The Journal of chemical physics, 2016-09, Vol.145 (9), p.094506-094506

Klimeš, Jiří

2016

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Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

Physical review. B, Condensed matter and materials physics, 2014-08, Vol.90 (5), Article 054115

2014

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The role of van der Waals forces in water adsorption on metals

The Journal of chemical physics, 2013-01, Vol.138 (2), p.024708-024708

2013

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Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene

The Journal of chemical physics, 2024-06, Vol.160 (22)

2024

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Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

The Journal of chemical physics, 2023-04, Vol.158 (14), p.144119-144119

2023

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Improved description of soft layered materials with van der Waals density functional theory

Journal of physics. Condensed matter, 2012-10, Vol.24 (42), p.424216-424216

2012

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To wet or not to wet? Dispersion forces tip the balance for water ice on metals

Physical review letters, 2011-01, Vol.106 (2), p.026101-026101, Article 026101

2011

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Cubic scaling GW: Towards fast quasiparticle calculations

Physical review. B, 2016-10, Vol.94 (16), p.165109

2016

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Efficient and accurate description of adsorption in zeolites

The Journal of chemical physics, 2019-12, Vol.151 (23), p.234108-234108

2019

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Fast and accurate quantum Monte Carlo for molecular crystals

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (8), p.1724-1729

2018

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Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation

The Journal of chemical physics, 2014-02, Vol.140 (5), p.054516-054516

2014

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Hydrogen bonds and van der waals forces in ice at ambient and high pressures

Physical review letters, 2011-10, Vol.107 (18), p.185701-185701, Article 185701

2011

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Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

Physical review. B, Condensed matter and materials physics, 2013-06, Vol.87 (21), Article 214102

2013

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Ferroelectric 2D ice under graphene confinement

Nature communications, 2021-11, Vol.12 (1), p.6291-6291, Article 6291

2021

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Singles correlation energy contributions in solids

The Journal of chemical physics, 2015-09, Vol.143 (10), p.102816-102816

2015

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Binding energies of molecular solids from fragment and periodic approaches

Electronic Structure, 2021-09, Vol.3 (3), p.34010

2021

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Understanding the role of ions and water molecules in the NaCl dissolution process

The Journal of chemical physics, 2013-12, Vol.139 (23), p.234702-234702

2013

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Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Physical review. B, 2018-10, Vol.98 (15), p.155143

2018

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Van der Waals density functionals applied to solids

Physical review. B, Condensed matter and materials physics, 2011-05, Vol.83 (19), Article 195131

2011

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Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory

Physical review. B, Condensed matter and materials physics, 2012-02, Vol.85 (8), Article 085425

2012

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Helicobacter Species and Their Association with Gastric Pathology in a Cohort of Dogs with Chronic Gastrointestinal Signs

Animals (Basel), 2022-05, Vol.12 (10), p.1254

2022

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Chemical accuracy for the van der Waals density functional

Journal of physics. Condensed matter, 2010-01, Vol.22 (2), p.022201-022201 (5)

2010

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Predictive GW calculations using plane waves and pseudopotentials

Physical review. B, Condensed matter and materials physics, 2014-08, Vol.90 (7)

2014

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Using Formal Concept Analysis for Control in Cyber-physical Systems

Procedia engineering, 2014, Vol.69, p.1518-1522

Klimeš, Jiří

2014

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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

Lattice energies of molecular solids from the random phase approximation with singles corrections

Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

The role of van der Waals forces in water adsorption on metals

Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene

Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Improved description of soft layered materials with van der Waals density functional theory

To wet or not to wet? Dispersion forces tip the balance for water ice on metals

Cubic scaling GW: Towards fast quasiparticle calculations

Efficient and accurate description of adsorption in zeolites

Fast and accurate quantum Monte Carlo for molecular crystals

Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation

Hydrogen bonds and van der waals forces in ice at ambient and high pressures

Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

Ferroelectric 2D ice under graphene confinement

Singles correlation energy contributions in solids

Binding energies of molecular solids from fragment and periodic approaches

Understanding the role of ions and water molecules in the NaCl dissolution process

Beyond the quasiparticle approximation: Fully self-consistent GW calculations

Van der Waals density functionals applied to solids

Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory

Helicobacter Species and Their Association with Gastric Pathology in a Cohort of Dogs with Chronic Gastrointestinal Signs

Chemical accuracy for the van der Waals density functional

Predictive GW calculations using plane waves and pseudopotentials

Using Formal Concept Analysis for Control in Cyber-physical Systems

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