A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
Burns, John C
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physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.
citing papers explorer
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Approximating Hartree-Fock theory via an efficiently local reformulation
A reorganized Hartree-Fock framework imposes tunable orbital locality by pairing local degrees of freedom with local solution conditions, maintaining efficient SCF optimization and competitive reaction-energy accuracy.
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THEMol dataset: Torsion, Hessian, and Energy of Molecules
THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.