期刊
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
卷 11, 期 5, 页码 -出版社
WILEY
DOI: 10.1002/wcms.1525
关键词
electronic structure theory; exact diagonalization; full configuration interaction; incremental approaches; many‐ body expansion
资金
- Alexander von Humboldt-Stiftung
- Det Frie Forskningsrad
The recent many-body expanded full configuration interaction (MBE-FCI) method is critically assessed, with a discussion on its advantages, drawbacks, history, future research directions, and recent applications.
The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a succinct summary of the history of MBE-FCI to date within a generalized and unified theoretical setting, its finer algorithmic details are discussed alongside our optimized computational implementation of the theory. A selected few of the most recent applications of MBE-FCI are revisited, before we close by outlining its future research directions as well as its place among modern near-exact wave function-based methods. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods
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