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Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.

ABSTRACT: We introduce a new algorithm for the construction of the two-electron contributions to the Fock matrix in multilevel Hartree-Fock (MLHF) theory. In MLHF, the density of an active molecular region is optimized, while the density of an inactive region is fixed. The MLHF equations are solved in a reduced molecular orbital (MO) basis localized to the active region. The locality of the MOs can be exploited to reduce the computational cost of the Fock matrix: the cost related to the inactive density becomes linear scaling, while the iterative cost related to the active density is independent of the system size. We demonstrate the performance of this new algorithm on a variety of systems, including amino acid chains, water clusters, and solvated systems.

SUBMITTER: Goletto L

PROVIDER: S-EPMC8675138 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.

Goletto Linda L Kjønstad Eirik F EF Folkestad Sarai D SD Høyvik Ida-Marie IM Koch Henrik H

Journal of chemical theory and computation 20211107 12

We introduce a new algorithm for the construction of the two-electron contributions to the Fock matrix in multilevel Hartree-Fock (MLHF) theory. In MLHF, the density of an active molecular region is optimized, while the density of an inactive region is fixed. The MLHF equations are solved in a reduced molecular orbital (MO) basis localized to the active region. The locality of the MOs can be exploited to reduce the computational cost of the Fock matrix: the cost related to the inactive density b ...[more]

PMID: 34747179

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