Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Ivan S. Ufimtsev; Todd J. Martinez

doi:10.1021/ct9003004

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Journal of Chemical Theory and Computation ◽

10.1021/ct9003004 ◽

2009 ◽

Vol 5 (10) ◽

pp. 2619-2628 ◽

Cited By ~ 480

Author(s):

Ivan S. Ufimtsev ◽

Todd J. Martinez

Keyword(s):

Molecular Dynamics ◽

Quantum Chemistry ◽

First Principles ◽

Geometry Optimization ◽

Graphical Processing Units ◽

Graphical Processing ◽

First Principles Molecular Dynamics

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

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

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

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

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

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

Structure of Liquid BaTiO3 by First-principles Molecular Dynamics Simulations

Journal of the Physical Society of Japan ◽

10.7566/jpsj.90.044604 ◽

2021 ◽

Vol 90 (4) ◽

pp. 044604

Author(s):

Tamotsu Hashimoto ◽

Hiroki Moriwake

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Dynamics Simulations ◽

Structure Of Liquid ◽

First Principles Molecular Dynamics

The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

International Journal of Electrochemical Science ◽

10.20964/2018.03.71 ◽

2018 ◽

pp. 2430-2440 ◽

Cited By ~ 2

Author(s):

Haitao Wang ◽

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Molecular Dynamics Simulation ◽

First Principles ◽

Dynamics Simulation ◽

High Temperature Water ◽

Temperature Water ◽

First Principles Molecular Dynamics

Desorption induced by low energy charge carriers on Si(111)‐7 × 7: First principles molecular dynamics for benzene derivates

Journal of Computational Chemistry ◽

10.1002/jcc.25607 ◽

2018 ◽

Vol 39 (30) ◽

pp. 2517-2525 ◽

Cited By ~ 1

Author(s):

Manuel Utecht ◽

Tina Gaebel ◽

Tillmann Klamroth

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Energy Charge ◽

Low Energy ◽

Charge Carriers ◽

First Principles Molecular Dynamics

ChemInform Abstract: Hydrated Electron Production by Reaction of Hydrogen Atoms with Hydroxide Ions: A First-Principles Molecular Dynamics Study.

ChemInform ◽

10.1002/chin.200844002 ◽

2008 ◽

Vol 39 (44) ◽

Author(s):

Jean Philippe Renault ◽

Rodolphe Vuilleumier ◽

Stanislas Pommeret

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Hydrated Electron ◽

Hydrogen Atoms ◽

Electron Production ◽

First Principles Molecular Dynamics