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

2008 ◽  
Vol 112 (10) ◽  
pp. 2049-2057 ◽  
Author(s):  
Leslie Vogt ◽  
Roberto Olivares-Amaya ◽  
Sean Kermes ◽  
Yihan Shao ◽  
Carlos Amador-Bedolla ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Second Order ◽  
Graphical Processing Units ◽  
Quantum Chemistry Calculations ◽  
Resolution Of The Identity ◽  
Graphical Processing ◽  
Moller Plesset

scholarly journals Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

2010 ◽  
Vol 12 (4) ◽  
pp. 40-51 ◽  
Author(s):  
Mark Watson ◽  
Roberto Olivares-Amaya ◽  
Richard G. Edgar ◽  
Alan Aspuru-Guzik
Keyword(s):  
Quantum Chemistry ◽  
Graphical Processing Units ◽  
Quantum Chemistry Calculations ◽  
Graphical Processing

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

2013 ◽  
Vol 9 (3) ◽  
pp. 396-401 ◽  
Author(s):  
Yohsuke Hagiwara ◽  
Kazuki Ohno ◽  
Masaya Orita ◽  
Ryota Koga ◽  
Toshio Endo ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Quantum Chemistry ◽  
High Density ◽  
Graphical Processing Units ◽  
Quantum Chemistry Calculations ◽  
Graphical Processing

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

2009 ◽  
Vol 6 (1) ◽  
pp. 135-144 ◽  
Author(s):  
Roberto Olivares-Amaya ◽  
Mark A. Watson ◽  
Richard G. Edgar ◽  
Leslie Vogt ◽  
Yihan Shao ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Matrix Multiplication ◽  
Precision Matrix ◽  
Graphical Processing Units ◽  
Quantum Chemistry Calculations ◽  
Mixed Precision ◽  
Graphical Processing

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

2015 ◽  
Vol 11 (7) ◽  
pp. 3131-3144 ◽  
Author(s):  
Fang Liu ◽  
Nathan Luehr ◽  
Heather J. Kulik ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Continuum Models ◽  
Graphical Processing Units ◽  
Solvated Molecules ◽  
Graphical Processing ◽  
Polarizable Continuum

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

2008 ◽  
Vol 4 (2) ◽  
pp. 222-231 ◽  
Author(s):  
Ivan S. Ufimtsev ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Integral Evaluation ◽  
Graphical Processing Units ◽  
Graphical Processing
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