ArticleJournal of chemical theory and computation2021
Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- A quantum-mechanical framework for million-atom scale biological systems.Communications chemistry · 2026Article
- Bridging Quantum Mechanics and Biology at the Million-Atom Scale.Research square · 2025Article
- Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method.Journal of chemical theory and computation · 2024Article
- Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems.Journal of chemical theory and computation · 2023Article
- Fragment Localized Molecular Orbitals.Journal of chemical theory and computation · 2022Article
- Linear-Scaling Implementation of Multilevel Hartree-Fock Theory.Journal of chemical theory and computation · 2021Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
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