期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 20, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4768697
关键词
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资金
- U.S. Department of Energy [DE-FG02-11ER16211]
- Korean National Research Foundation (National Honor Scientist Program) [2010-0020414]
- Korea Institute of Science and Technology Information [KSC-2011-G3-02]
- Korean National Research Foundation (WCU) [R32-2008-000-10180-0]
- National Research Foundation of Korea [R32-2008-000-10180-0] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
With the aid of the Laplace transform, the canonical expression of the second-order many-body perturbation correction to an electronic energy is converted into the sum of two 13-dimensional integrals, the 12-dimensional parts of which are evaluated by Monte Carlo integration. Weight functions are identified that are analytically normalizable, are finite and non-negative everywhere, and share the same singularities as the integrands. They thus generate appropriate distributions of four-electron walkers via the Metropolis algorithm, yielding correlation energies of small molecules within a few mE(h) of the correct values after 10(8) Monte Carlo steps. This algorithm does away with the integral transformation as the hotspot of the usual algorithms, has a far superior size dependence of cost, does not suffer from the sign problem of some quantum Monte Carlo methods, and potentially easily parallelizable and extensible to other more complex electron-correlation theories. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4768697]
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