Attractive electron-electron interactions within robust local fitting approximations.
about
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmEfficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals.Linear-scaling calculation of Hartree-Fock exchange energy with non-orthogonal generalised Wannier functions.Semi-exact concentric atomic density fitting: reduced cost and increased accuracy compared to standard density fitting.A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions.Comment on "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure" [J. Chem. Phys. 143, 064103 (2015)].Atomic-batched tensor decomposed two-electron repulsion integrals.Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.Low-memory iterative density fitting.Analytical gradients of the state-average complete active space self-consistent field method with density fitting.
P2860
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P2860
Attractive electron-electron interactions within robust local fitting approximations.
description
2013 nî lūn-bûn
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name
Attractive electron-electron interactions within robust local fitting approximations.
@en
Attractive electron-electron interactions within robust local fitting approximations.
@nl
type
label
Attractive electron-electron interactions within robust local fitting approximations.
@en
Attractive electron-electron interactions within robust local fitting approximations.
@nl
prefLabel
Attractive electron-electron interactions within robust local fitting approximations.
@en
Attractive electron-electron interactions within robust local fitting approximations.
@nl
P2093
P2860
P50
P356
P1476
Attractive electron-electron interactions within robust local fitting approximations.
@en
P2093
Francesco Aquilante
Patrick Merlot
Thomas Kjærgaard
P2860
P304
P356
10.1002/JCC.23284
P577
2013-04-03T00:00:00Z