Incremental treatments of the full configuration interaction problem. (27th February 2021)

• Record Type: Journal Article
• Authors: Eriksen, Janus J.; Gauss, Jürgen
• Is Part Of: Wiley interdisciplinary reviews. Volume 11:Number 5(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-02-27
• Subjects: electronic structure theory -- exact diagonalization -- full configuration interaction -- incremental approaches -- many‐body expansion; Chemistry, Physical and theoretical -- Periodicals; Cheminformatics -- Periodicals; Biochemistry -- Periodicals; 541.220285
• DOI: 10.1002/wcms.1525
• Languages: English
• ISSNs: 1759-0876

Abstract

Abstract: 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 Abstract : Many‐Body Expanded Full Configuration Interaction (MBE‐FCI) as a generalizable, incremental approximation to exact diagonalization in electronic structure theory.