Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

Hartwigsen, C.; Goedecker, Stefan; Hutter, Jürg

doi:10.1103/physrevb.58.3641

Cited by 3,692 publications

(2,599 citation statements)

References 36 publications

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“…40,41 Single-ζ valence plus polarization (SZVP) basis sets are used to describe the valence electrons of Rh, whereas basis sets of at least double-ζ quality (DZVP) are used for the other elements. 42 Norm-conserving pseudo-potentials [43][44][45] are employed to approximate the interactions between valence electrons and atomic cores. The exchange and correlation potential is given by the revised Perdew-Burke-Ernzerhof (revPBE) 46 functional.…”

Section: Charge Fittingmentioning

confidence: 99%

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Golze

Hutter

Iannuzzi

2015

Phys. Chem. Chem. Phys.

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The wetting of water on corrugated and flat hexagonal boron nitride (h-BN) monolayers on Rh(111) is studied within a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. Water is treated by QM methods, whereas the interactions between liquid and substrate are described at the MM level. The electrostatic properties of the substrate are reproduced by assigning specifically generated partial charges to each MM atom. We propose a method to determine restrained electrostatic potential (RESP) charges that can be applied to periodic systems. Our approach is based on the Gaussian and plane waves algorithm and allows an easy tuning of charges for nano-structured substrates. We have successfully applied it to reproduce the electrostatic potential of the corrugated and flat h-BN/Rh(111) known as nanomesh. Molecular dynamics simulations of water films in contact with these substrates are performed and structural and dynamic properties of the interfaces are analyzed. Based on this analysis and on the interaction energies between water film and substrate, we found that the corrugated nanomesh is slightly more hydrophilic. On a macroscopic scale, we expect a smaller contact angle for a droplet on the corrugated surface. The wetting of water on corrugated and flat hexagonal boron nitride (h-BN) monolayers on Rh (111) is studied within a hybrid quantum mechanics/molecular mechanics (QM/MM) approach. Water is treated by QM methods, whereas the interactions between liquid and substrate are described at the MM level. The electrostatic properties of the substrate are reproduced by assigning specifically generated partial charges to each MM atom. We propose a method to determine restrained electrostatic potential (RESP) charges that can be applied to periodic systems. Our approach is based on the Gaussian and plane waves algorithm and allows an easy tuning of charges for nano-structured substrates. We have successfully applied it to reproduce the ESP of the corrugated and flat (h-BN)/Rh(111) known as nanomesh. Molecular dynamics simulations of water films in contact with these substrates are performed and structural and dynamic properties of the interfaces are analyzed. Based on these analyses and on the interaction energies between water film and substrate, we found that the corrugated nanomesh is slightly more hydrophilic. On a macroscopic scale, we predict a smaller contact angle for a droplet on the corrugated surface.

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Section: Charge Fittingmentioning

confidence: 99%

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Golze

Hutter

Iannuzzi

2015

Phys. Chem. Chem. Phys.

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“…The Brillouin zone was sampled at the Γ-point only and, unless stated otherwise, the PBE XC functional has been employed 110 . Separable norm-conserving pseudopotentials were used to describe the interactions between the valence electrons and the ionic cores [111][112][113] .…”

Section: Liquid Water a Structural And Dynamical Properties Of Lmentioning

confidence: 99%

“…The XC energy was approximated with the BLYP XC functional 86,90 . The Brillouin zone was sampled at the Γ-point only and separable norm-conserving pseudopotentials were used to describe the interactions between the valence electrons and the ionic cores [111][112][113] . Performing ALMO EDA with the HSE06 screened hybrid XC functional 174 , which provides better description of band gaps and electron delocalization effects than BLYP 175-178 , does not change the main conclusions presented below (see Supplementary Information in Ref.…”

Section: Liquid Water a Structural And Dynamical Properties Of Lmentioning

confidence: 99%

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

Khaliullin

Kühne

2013

Phys. Chem. Chem. Phys.

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The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water clusters and bulk water. CONTENTS

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“…Численное интегри-рование по зоне Бриллюэна проводилось с помощью разбиения 10 × 10 × 1 со сдвигом (0.5, 0.5, 0.5) от начала координат, согласно схеме Монкхорста−Пака [7]. В качестве псевдопотенциалов использовались сохра-няющие норму псевдопотенциалы Хартвигсена−Гоэдек-кера−Хаттера [8]. В разложении волновой функции бы-ли учтены плоские волны с максимальной кинетической энергией до 1350 эВ, которые обеспечивают хорошую сходимость полной энергии.…”

Section: метод расчетаunclassified

Фотопорог слоистого кристалла alpha-GeS: расчет из первых принципов

Джахангирли¹,

Гашимзаде²,

Гусейнова³

et al. 2018

Физика И Техника Полупроводников

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Из первых принципов на основе метода функционала плотности рассчитан фотопорог слоистого кристалла α-GeS в зависимости от его толщины. Для моделирования кристалла конечной толщины использовался метод периодических пластин. Две соседние кристаллические пластины, состоящие из нескольких слоев, разделялись вакуумом толщиной в 4 слоя, что соответствует удвоенному размеру элементарной ячейки объемного кристалла. Показано, что при толщине кристалла более 10 слоев величина фотопорога практически не меняется.

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Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

Cited by 3,692 publications

References 36 publications

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

Фотопорог слоистого кристалла alpha-GeS: расчет из первых принципов

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