Tensor Hypercontraction of Cluster Perturbation Theory: Quartic Scaling Perturbation Series for the Coupled Cluster Singles and Doubles Ground-State Energies

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Even though cluster perturbation theory has been shown to be a robust noniterative alternative to coupled cluster theory, it is still plagued by high order polynomial computational scaling and the storage of higher order tensors. We present a proof-of-concept strategy for implementing a cluster perturbation theory ground-state energy series for the coupled cluster singles and doubles energy with N4 computational scaling using tensor hypercontraction (THC). The reduction in computational scaling by two orders is achieved by decomposing two electron repulsion integrals, doubles amplitudes and multipliers, as well as selected double intermediates to the THC format. Using the outlined strategy, we showcase that the THC pilot implementations retain numerical accuracy to within 1 kcal/mol relative to corresponding conventional and density fitting implementations, and we empirically verify the N4 scaling.

OriginalsprogEngelsk
TidsskriftJournal of Chemical Theory and Computation
Vol/bind20
Udgave nummer5
Sider (fra-til)1932-1943
Antal sider12
ISSN1549-9618
DOI
StatusUdgivet - 2024

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© 2024 American Chemical Society.

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