Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 17, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4948438
Keywords
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Funding
- National Science Foundation [CHE-1565249]
- NSF MRI Program [ACI-1428930]
- Department of Defense (Office of the Assistant Secretary of Defense for Research and Engineering)
- Stanford Graduate Fellowship
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1429830] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1565249] Funding Source: National Science Foundation
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We present a tensor hypercontracted (THC) scaled opposite spin second order Moller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N-2.6 for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 are less than 0.5 kcal/mol for all systems tested (up to 162 atoms). Published by AIP Publishing.
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