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Incremental treatments of the full configuration interaction problem
2021
Wiley Interdisciplinary Reviews. Computational Molecular Science
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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
doi:10.1002/wcms.1525
fatcat:oegpeigwrzcnnescgmbrrhhr24