期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 6, 页码 3510-3521出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00996
关键词
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资金
- U.S. NSF [1657286, 1665333]
- DOE [DE-SC0001303]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1665333] Funding Source: National Science Foundation
- U.S. Department of Energy (DOE) [DE-SC0001303] Funding Source: U.S. Department of Energy (DOE)
We describe an algorithm to reduce the cost of auxiliary-field quantum Monte Carlo (AFQMC) calculations for the electronic structure problem. The technique uses a nested low-rank factorization of the electron repulsion integral (ERI). While the cost of conventional AFQMC calculations in Gaussian bases scales as O(N-4), where N is the size of the basis, we show that ground-state energies can be computed through tensor decomposition with reduced memory requirements and subquartic scaling. The algorithm is applied to hydrogen chains and square grids, water clusters, and hexagonal BN. In all cases, we observe significant memory savings and, for larger systems, reduced, 160 subquartic simulation time.
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