Chemistry, Ames Laboratory
Letter to the Editor
Journal or Book Title
Journal of Chemical Physics
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.
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.
American Institute of Physics
Glaesemann, Kurt Raymond and Gordon, Mark S., "Evaluation of Gradient Corrections in Grid-Free Density Functional Theory" (1999). Chemistry Publications. 344.