期刊
ELECTRONIC STRUCTURE
卷 2, 期 1, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/2516-1075/ab72db
关键词
multi-reference; density matrix renormalization group; Epstein-Nesbet perturbation theory; electronic correlation; selected configuration interaction; external contraction
资金
- National Key R&D Program of China [2017YFB0202202]
- National Natural Science Foundation of China [21722302, 21703260]
- Informationization Program of the Chinese Academy of Science [XXH13506-403]
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to account for static and dynamic electron correlations accurately and efficiently, in this work we propose a new method by integrating the density matrix renormalization group (DMRG) method and multi-reference second-order Epstein-Nesbet perturbation theory (ENPT2) with a selected configuration interaction (SCI) approximation. Compared with previous DMRG-based dynamic correlation methods, the DMRG-ENPT2 method extends the range of applicability, allowing us to efficiently calculate systems with very large active space beyond 30 orbitals. We demonstrate this by performing calculations on H2S with an active space of (16e, 15o), hexacene with an active space of (26e, 26o) and 2D H-64 square lattice with an active space of (42e, 42o).
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