Porting Fragmentation Methods to Graphical Processing Units Using an OpenMP Application Programming Interface: Offloading the Fock Build for Low Angular Momentum Functions
Author:
Affiliation:
1. Department of Chemistry, Iowa State University, Ames, Iowa 50011, United States
Funder
U.S. Department of Energy
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01137
Reference33 articles.
1. How accurate is the description of ligand–protein interactions by a hybrid QM/MM approach?
2. Energy-Based Molecular Fragmentation Methods
3. The Fragment Molecular Orbital Method
4. Theoretical development of the fragment molecular orbital (FMO) method
5. Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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