期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 10, 页码 4605-4610出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.7b00343
关键词
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资金
- Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]
- National Science Foundation Division of Materials Research
- Binational Science Foundation [1611382, 2015687]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1611382] Funding Source: National Science Foundation
A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are then applied to second order Moller-Plesset perturbation theory (MP2) utilizing a multiple stochastic orbital approach. The introduction of multiple stochastic orbitals results in an O(N-AO(3)) scaling for both the stochastic RI-ERIs and stochastic RI-MP2, N-AO being the number of basis functions. For a range of water clusters we demonstrate that this method exhibits a small prefactor and observed scalings of O(N-e(2.4)) for total energies and O(N-e(3.1)) for forces (N-e being the number of correlated electrons), outperforming MP2 for clusters with as few as 21 water molecules.
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