Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units†

Graphical Processing ◽

Moller Plesset

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Computing in Science & Engineering ◽

10.1109/mcse.2010.29 ◽

2010 ◽

Vol 12 (4) ◽

pp. 40-51 ◽

Cited By ~ 36

Author(s):

Mark Watson ◽

Roberto Olivares-Amaya ◽

Richard G. Edgar ◽

Alan Aspuru-Guzik

Keyword(s):

Quantum Chemistry ◽

Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery

Current Computer - Aided Drug Design ◽

10.2174/15734099113099990031 ◽

2013 ◽

Vol 9 (3) ◽

pp. 396-401 ◽

Cited By ~ 2

Author(s):

Yohsuke Hagiwara ◽

Kazuki Ohno ◽

Masaya Orita ◽

Ryota Koga ◽

Toshio Endo ◽

...

Keyword(s):

Drug Discovery ◽

Quantum Chemistry ◽

High Density ◽

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library

10.1021/ct900543q ◽

2009 ◽

Vol 6 (1) ◽

pp. 135-144 ◽

Cited By ~ 63

Author(s):

Roberto Olivares-Amaya ◽

Mark A. Watson ◽

Richard G. Edgar ◽

Leslie Vogt ◽

Yihan Shao ◽

...

Keyword(s):

Quantum Chemistry ◽

Matrix Multiplication ◽

Precision Matrix ◽

Mixed Precision ◽

The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

The Journal of Chemical Physics ◽

10.1063/1.4956454 ◽

2016 ◽

Vol 145 (2) ◽

pp. 024106 ◽

Cited By ~ 15

Author(s):

Dmytro Bykov ◽

Kasper Kristensen ◽

Thomas Kjærgaard

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

10.1021/acs.jctc.5b00370 ◽

2015 ◽

Vol 11 (7) ◽

pp. 3131-3144 ◽

Cited By ~ 43

Author(s):

Fang Liu ◽

Nathan Luehr ◽

Heather J. Kulik ◽

Todd J. Martínez

Keyword(s):

Quantum Chemistry ◽

Continuum Models ◽

Solvated Molecules ◽

Graphical Processing ◽

Polarizable Continuum

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation

10.1021/ct900433g ◽

2009 ◽

Vol 5 (11) ◽

pp. 3138-3138 ◽

Cited By ~ 10

Author(s):

Ivan S. Ufimtsev ◽

Todd J. Martinez

Keyword(s):

Quantum Chemistry ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

10.1021/ct700268q ◽

2008 ◽

Vol 4 (2) ◽

pp. 222-231 ◽

Cited By ~ 320

Author(s):

Ivan S. Ufimtsev ◽

Todd J. Martínez

Keyword(s):

Quantum Chemistry ◽

Integral Evaluation ◽

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Journal of Computational Chemistry ◽

10.1002/jcc.20604 ◽

2007 ◽

Vol 28 (5) ◽

pp. 839-856 ◽

Cited By ~ 102

Author(s):

Robert A. Distasio ◽

Ryan P. Steele ◽

Young Min Rhee ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Conformational Analysis ◽

Second Order ◽

Theory Application ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Improved Algorithm

Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

Molecular Physics ◽

10.1080/00268976.2013.869363 ◽

2014 ◽

Vol 112 (5-6) ◽

pp. 836-843 ◽

Cited By ~ 9

Author(s):

Matthew Goldey ◽

Robert A. DiStasio, ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Shared Memory ◽

Intermolecular Interactions ◽

Second Order ◽

Large Molecules ◽

Moller Plesset ◽

Plesset Perturbation Theory

A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies

10.1021/ct050126s ◽

2005 ◽

Vol 1 (5) ◽

pp. 862-876 ◽

Cited By ~ 72

Author(s):

Robert A. DiStasio ◽

Yousung Jung ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Conformational Energies