Incremental treatments of the full configuration interaction problem

Janus J. Eriksen, Jürgen Gauss
2021 Wiley Interdisciplinary Reviews. Computational Molecular Science  
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
more » ... 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.
doi:10.1002/wcms.1525 fatcat:oegpeigwrzcnnescgmbrrhhr24