Communication: Quasi-robust local density fitting

The requirement that the linear density fitting error in the integral exactly vanishes introduces unphysical long range contributions to the approximate density when the auxiliary basis is incomplete. A quasi-robust density fitting formulation is presented where spatial locality is recovered at the...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-01, Vol.148 (1), p.011102-011102
Main Author: Tew, David P.
Format: Article
Language:English
Subjects:
Charge density
Coulomb potential
Physics
Robustness
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Summary:The requirement that the linear density fitting error in the integral exactly vanishes introduces unphysical long range contributions to the approximate density when the auxiliary basis is incomplete. A quasi-robust density fitting formulation is presented where spatial locality is recovered at the expense of permitting a linear error that is made small by the fitting procedure, which involves optimising the Coulomb potential of the approximate charge density. The method is shown to be stable and almost as accurate as standard robust density fitting without local approximations in practical calculations using standard density fitting basis sets.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5013111