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arXiv · 2012.07371

Incremental Treatments of the Full Configuration Interaction Problem

Janus J. Eriksen·Jürgen Gauss
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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.

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Janus J. Eriksen, Jürgen Gauss. 2020-12-14. Incremental Treatments of the Full Configuration Interaction Problem. https://doi.org/10.1002/wcms.1525

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