Supercomputer Chemistry Structure, Dynamics, and Biochemical Applications

Almlöf, Jan; Truhlar, Donald G.; Lybrand, Terry P.

doi:10.1179/isr.1990.15.3.252

Cited by 3 publications

(1 citation statement)

References 52 publications

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“…The idea that the Coulomb and exchange terms are more efficiently computed separately 5,6 than together in HF goes back to Almlöf's early observation that different integral batches are selected for the two terms as a result of prescreening. 7,8 It is also worth pointing out that in DFT, the separate treatment of Coulomb and exchange contributions was from the beginning a natural strategy as shown by the early work of Slater on Xα theory. 9 Häser and Ahlrichs observed that, although the exchange term is potentially linear scaling, overall scaling is quadratic since the integral prescreening 10 itself is quadratic with a small prefactor.…”

Section: Introductionmentioning

confidence: 99%

Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution

Merlot

Borgoo

Kjærgaard

et al. 2014

The Journal of Chemical Physics

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Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature that they have a simplified constraint compared with the full orthonormality requirement of the earlier ADMM1 method. All ADMM variants are tested for accuracy and performance in all-electron B3LYP calculations with several commonly used basis sets. The effect of the choice of the exchange functional for the ADMM exchange-correction term is also investigated.

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