Campus Units

Chemistry, Ames Laboratory

Document Type

Letter to the Editor

Publication Version

Published Version

Publication Date

4-1999

Journal or Book Title

Journal of Chemical Physics

Volume

110

Issue

13

First Page

6580

Last Page

6582

DOI

10.1063/1.478559

Abstract

The Almlöf–Zheng approach to grid-free density functional theory(DFT) uses the resolution of the identity (RI) instead of a finite grid to evaluate the integrals. Application of the RI can lead to stability problems, particularly when gradients are involved. The focus of the current work is on choosing a stable method of evaluating the gradient correction using the RI. A stable method is compared to several unstable methods.

Comments

The following article appeared in Journal of Chemical Physics 110 (1999): 6580, and may be found at doi:10.1063/1.478559.

Rights

Copyright 1999 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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