Campus Units

Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

6-2000

Journal or Book Title

Journal of Chemical Physics

Volume

112

Issue

24

First Page

10738

Last Page

10745

DOI

10.1063/1.481763

Abstract

Density functional theory(DFT) has gained popularity because it can frequently give accurate energies and geometries. The evaluation of DFT integrals in a fully analytical manner is generally impossible; thus, most implementations use numerical quadrature over grid points. The grid-free approaches were developed as a viable alternative based upon the resolution of the identity (RI). Of particular concern is the convergence of the RI with respect to basis set in the grid-free approach. Conventional atomic basis sets are inadequate for fitting the RI, particularly for gradient corrected functionals [J. Chem. Phys. 108, 9959 (1998)]. The focus of this work is on implementation of and selection of auxiliary basis sets. Auxiliary basis sets of varying sizes are studied and those with sufficient flexibility are found to adequately represent the RI.

Comments

The following article appeared in Journal of Chemical Physics 112 (2000): 10738, and may be found at doi:10.1063/1.481763.

Rights

Copyright 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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