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cond-mat.str-el2021★ 18 cited
Cluster many-body expansion: a many-body expansion of the electron correlation energy about a cluster mean-field reference
Vibin Abraham, Nicholas Mayhall
The many-body expansion (MBE) is an efficient tool which has a long history of use for calculating interaction energies, binding energies, lattice energies, and so on. In the past,…
cond-mat.str-el2021
Spin-flip pair-density functional theory: A practical approach to treat static and dynamical correlations in large molecules
Oinam Romesh Meitei, Nicholas J. Mayhall
We present a practical approach to treat static and dynamical correlation accurately in large multi-configurational systems. The static correlation is accounted for using the spin-…
cond-mat.str-el2020★ 74 cited
Selected Configuration Interaction in a Basis of Cluster State Tensor Products
Vibin Abraham, Nicholas J. Mayhall
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or…