To overcome the exponential scaling wall of full configuration interaction (FCI), it is suggested to compute the FCI correlation energy via a many-body expansion (MBE) in terms of virtual orbitals. It is demonstrated that such a scheme, termed MBE-FCI, enables large-scale FCI-level treatments by means of properly chosen screening protocols. It is furthermore shown that MBE-FCI is capable to deal with strongly correlated systems via the use of an adequate reference space and that it is ideally suited for massively parallel computations.

Many-body expanded full configuration interaction

2019 Fall National Meeting

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