Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions

Atalar, Kemal; Rath, Yannic; Crespo-Otero, Rachel; Booth, George H.

doi:10.1039/d4fd00062e

Faraday Discuss.

2024

DOI: 10.1039/d4fd00062e

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Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions

Kemal Atalar,

Yannic Rath,

Rachel Crespo-Otero

et al.

Abstract: We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical...

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Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions

Abstract: We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical...

Cited by 0 publications

References 86 publications

No citations

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