Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units
Author:
Affiliation:
1. Chair of Theoretical Chemistry, Department of Chemistry, University of Munich (LMU), Butenandtstr. 7, D-81377 München, Germany
Funder
Deutsche Forschungsgemeinschaft
Max-Planck-Gesellschaft
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c01252
Reference44 articles.
1. Two-electron integral evaluation on the graphics processor unit
2. Accelerating Density Functional Calculations with Graphics Processing Unit
3. Graphical Processing Units for Quantum Chemistry
4. Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
5. Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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