Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 11, Issue 7, Pages 3042-3052Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00272
Keywords
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Funding
- National Science Foundation [OCI-1047577, OCI-0725070, ACI-1238993]
- Department of Defense (Office of the Assistant Secretary of Defense for Research and Engineering) through a National Security Science and Engineering Faculty Fellowship
- National Science Foundation through a Blue Waters Graduate Fellowship
- state of Illinois
- DOE Computational Science Graduate Fellowship [DE-FG02-97ER25308]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1047577] Funding Source: National Science Foundation
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We have recently introduced the tensor hypercontraction (THC) method for electronic structure, including MP2. Here, we present an algorithm for THC-MP2 that lowers the memory requirements as well as the prefactor while maintaining the formal quartic scaling that we demonstrated previously. We also describe a procedure to optimize quadrature grids used in grid-based least-squares (LS) THC-MP2. We apply this algorithm to generate grids for first-row atoms with less than 100 points/atom while incurring negligible errors in the computed energies. We benchmark the LS-THC-MP2 method using optimized grids for a wide variety of tests sets including conformational energies and reaction barriers in both the cc-pVDZ and cc-pVTZ basis sets. These tests demonstrate that the THC methodology is not limited to small basis sets and that it incurs negligible errors in both absolute and relative energies.
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