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

2009 ◽  
Vol 5 (11) ◽  
pp. 3138-3138 ◽  
Author(s):  
Ivan S. Ufimtsev ◽  
Todd J. Martinez
Keyword(s):  
Quantum Chemistry ◽  
Graphical Processing Units ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Graphical Processing

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

2017 ◽  
Vol 146 (17) ◽  
pp. 174113 ◽  
Author(s):  
James W. Snyder ◽  
B. Scott Fales ◽  
Edward G. Hohenstein ◽  
Benjamin G. Levine ◽  
Todd J. Martínez
Keyword(s):  
Field Equations ◽  
Complete Active Space ◽  
Active Space ◽  
Graphical Processing Units ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Graphical Processing

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

2015 ◽  
Vol 142 (22) ◽  
pp. 224103 ◽  
Author(s):  
Edward G. Hohenstein ◽  
Nathan Luehr ◽  
Ivan S. Ufimtsev ◽  
Todd J. Martínez
Keyword(s):  
Atomic Orbital ◽  
Field Method ◽  
Complete Active Space ◽  
Active Space ◽  
Graphical Processing Units ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Graphical Processing

Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics

2018 ◽  
Vol 20 (5) ◽  
pp. 2947-2969 ◽  
Author(s):  
Andriy Kovalenko ◽  
Sergey Gusarov
Keyword(s):  
Quantum Chemistry ◽  
Computational Chemistry ◽  
Dissipative Particle Dynamics ◽  
Molecular Simulations ◽  
Particle Dynamics ◽  
Multiscale Methods ◽  
Field Coupling ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science.

Sign in / Sign up

Export Citation Format

Share Document