Efficient computation of the exchange-correlation contribution in the density functional theory through multiresolution

The Journal of Chemical Physics
Jing KongLászló Füsti-Molnár

Abstract

A new algorithm is presented to improve the efficiency of the computation of exchange-correlation contributions, a major time-consuming step in a density functional theory (DFT) calculation. The new method, called multiresolution exchange correlation (mrXC), takes advantage of the variation in resolution among the Gaussian basis functions and shifts the calculation associated with low-resolution (smooth) basis function pairs to an even-spaced cubic grid. The cubic grid is much less dense in the vicinity of the nuclei than the atom-centered grid and the computation on the former is shown to be much more efficient than on the latter. MrXC does not alter the formalism of the current standard algorithm based on the atom-centered grid (ACG), but instead employs two fast and accurate transformations between the ACG and the cubic grid. Preliminary results with local density approximation have shown that mrXC yields three to five times improvement in efficiency with negligible error. The extension to DFT functionals with generalized gradient approximation is also briefly discussed.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Oct 12, 2004·The Journal of Chemical Physics·Takeshi YanaiGregory Beylkin
Jan 7, 2005·The Journal of Chemical Physics·Robert J HarrisonGregory Beylkin
Mar 4, 2005·The Journal of Chemical Physics·László Füsti-Molnár, Jing Kong
Aug 12, 2006·Physical Chemistry Chemical Physics : PCCP·Yihan ShaoMartin Head-Gordon

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Citations

Mar 27, 2012·The Journal of Chemical Physics·Chun-Min ChangJing Kong
Jun 17, 2008·The Journal of Chemical Physics·Juan I RodríguezAndreas M Köster
May 9, 2007·Journal of Computational Chemistry·Jon BakerPeter Pulay
Jul 11, 2008·Journal of Computational Chemistry·Jon BakerPeter Pulay
Sep 11, 2019·Journal of Molecular Modeling·Robert E Duke, G Andrés Cisneros
May 1, 2007·Journal of Chemical Theory and Computation·Emil Proynov, Jing Kong
Sep 8, 2012·Chemical Reviews·László Turi, Peter J Rossky
Apr 14, 2007·The Journal of Physical Chemistry. a·Yihan Shao, Jing Kong

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