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Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
Chongxiao Zhao1,2, Tianzong Mao1,2, Wenjie Dou1,2
1Department of Chemistry, School of Science, Westlake University, Hangzhou, Zhejiang310024, China.
Abstract:
The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing the correlation energy, exhibiting a noniterative O(N6) scaling with system size N. Benchmark calculations on a set of molecules demonstrate that DCM can outperform CCSD in terms of accuracy. To further enhance its efficiency, we present a stochastic variant of DCM by introducing a stochastic resolution-of-identity (sRI) technique, which decomposes the essential four-index intermediates. The resulting sRI-DCM scheme only involves one O(N6) step, while all other steps do not exceed O(N4) at each recursion and reliably reproduce the results of conventional DCM. Our sRI-DCM achieves an overall experimental scaling of O(N4.1) for series hydrogen dimer chains, demonstrating that it is attractive and practical for large systems containing hundreds of electrons.
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