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

Jun Wu; François Gygi

doi:10.1063/1.4727850

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

The Journal of Chemical Physics ◽

10.1063/1.4727850 ◽

2012 ◽

Vol 136 (22) ◽

pp. 224107 ◽

Cited By ~ 36

Author(s):

Jun Wu ◽

François Gygi

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Van Der Waals ◽

Density Functionals ◽

First Principles Molecular Dynamics

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Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00253 ◽

2019 ◽

Vol 15 (6) ◽

pp. 3836-3843 ◽

Cited By ~ 3

Author(s):

Mayank Dodia ◽

Tatsuhiko Ohto ◽

Sho Imoto ◽

Yuki Nagata

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Van Der Waals ◽

Structure And Dynamics ◽

Air Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

The Journal of Chemical Physics ◽

10.1063/1.4905333 ◽

2015 ◽

Vol 142 (3) ◽

pp. 034501 ◽

Cited By ~ 48

Author(s):

Giacomo Miceli ◽

Stefano de Gironcoli ◽

Alfredo Pasquarello

Keyword(s):

Molecular Dynamics ◽

Liquid Water ◽

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

First Principles Molecular Dynamics

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High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first–principles molecular dynamics

Applied Surface Science ◽

10.1016/j.apsusc.2020.146552 ◽

2020 ◽

Vol 529 ◽

pp. 146552 ◽

Cited By ~ 2

Author(s):

Arnab Majumdar ◽

Xiaoyong Yang ◽

Wei Luo ◽

Suman Chowdhury ◽

Sudip Chakraborty ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Van Der Waals ◽

Two Dimensional ◽

First Principles Molecular Dynamics

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A Study on Electrochemical Machining Method in Ultrapure Water-First-Principles Molecular-Dynamics Simulations of Etching Process on Al(001) Cathode Surface-

Journal of the Japan Society for Precision Engineering ◽

10.2493/jjspe.69.1332 ◽

2003 ◽

Vol 69 (9) ◽

pp. 1332-1336

Author(s):

Hidekazu GOTO ◽

Kikuji HIROSE ◽

Yasushi TOMA ◽

Itsuki KOBATA ◽

Takashi INADA ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Cathode Surface ◽

Electrochemical Machining ◽

Etching Process ◽

Ultrapure Water ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Thermal conductivity and transport modes in glassy GeTe4 by first-principles molecular dynamics

Physical Review Materials ◽

10.1103/physrevmaterials.3.105401 ◽

2019 ◽

Vol 3 (10) ◽

Cited By ~ 1

Author(s):

Thuy-Quynh Duong ◽

Carlo Massobrio ◽

Guido Ori ◽

Mauro Boero ◽

Evelyne Martin

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

First Principles ◽

Transport Modes ◽

First Principles Molecular Dynamics

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First-Principles-Based Machine-Learning Molecular Dynamics for Crystalline Polymers with van der Waals Interactions

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c01140 ◽

2021 ◽

pp. 6000-6006

Author(s):

Sung Jun Hong ◽

Hoje Chun ◽

Jehyun Lee ◽

Byung-Hyun Kim ◽

Min Ho Seo ◽

...

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

First Principles ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Crystalline Polymers

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Dynamics of an atomic switch computed by first-principles molecular dynamics

Physical Review B ◽

10.1103/physrevb.52.5243 ◽

1995 ◽

Vol 52 (7) ◽

pp. 5243-5246 ◽

Cited By ~ 10

Author(s):

P. von Allmen ◽

K. Hess

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Atomic Switch ◽

First Principles Molecular Dynamics

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Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp4123002 ◽

2014 ◽

Vol 118 (17) ◽

pp. 8944-8951 ◽

Cited By ~ 33

Author(s):

Patrick Huang ◽

Tuan Anh Pham ◽

Giulia Galli ◽

Eric Schwegler

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Properties ◽

Infrared Spectra ◽

First Principles ◽

Water Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Anharmonic lattice dynamics ofAg2Ostudied by inelastic neutron scattering and first-principles molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.89.054306 ◽

2014 ◽

Vol 89 (5) ◽

Cited By ~ 23

Author(s):

Tian Lan ◽

Chen W. Li ◽

J. L. Niedziela ◽

Hillary Smith ◽

Douglas L. Abernathy ◽

...

Keyword(s):

Molecular Dynamics ◽

Neutron Scattering ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Lattice Dynamics ◽

Inelastic Neutron Scattering ◽

Inelastic Neutron ◽

Anharmonic Lattice ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First‐Principles Molecular Dynamics Study of the Threshold Displacement Energy in LiFe 5 O 8

Crystal Research and Technology ◽

10.1002/crat.202100076 ◽

2021 ◽

pp. 2100076

Author(s):

Shijie Tan ◽

Wei Zhang ◽

Feng Jiao ◽

Yongchuan Zhou ◽

Lu Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Displacement Energy ◽

Threshold Displacement ◽

First Principles Molecular Dynamics

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