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Simplified State Interaction for Matrix Product State Wave Functions.

ABSTRACT: We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a nonorthogonal molecular orbital basis, first presented by Knecht et al. [J. Chem. Theory Comput., 2016, 28, 5881], that allows for a significant reduction of the computational cost without significantly compromising its accuracy. The approximation is well-suited if the molecular orbital basis is close to orthogonality, and its reliability may be estimated a priori with a single numerical parameter. For an example of a platinum azide complex, our approximation offers up to 63-fold reduction in computational time compared to the original method for wave function overlaps and spin-orbit couplings, while still maintaining numerical accuracy.

SUBMITTER: Freitag L

PROVIDER: S-EPMC8675135 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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Simplified State Interaction for Matrix Product State Wave Functions.

Freitag Leon L Baiardi Alberto A Knecht Stefan S González Leticia L

Journal of chemical theory and computation 20211203 12

We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a nonorthogonal molecular orbital basis, first presented by Knecht et al. [J. Chem. Theory Comput., 2016, 28, 5881], that allows for a significant reduction of the computational cost without significantly compromising its accuracy. The approximation is well-suited if the molecular orbital basis is close to orthogonality, and its reliability may be estimated ...[more]

PMID: 34860525

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