Dispersionless Nonhybrid Density Functional
Date
2025-02-11
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Journal of Chemical Theory and Computation
Abstract
A dispersion-corrected density functional theory (DFT+D) method has been developed. It includes a nonhybrid dispersionless generalized gradient approximation (GGA) functional paired with a literature-parametrized dispersion function. The functional’s 9 adjustable parameters were optimized using a training set of 589 benchmark interaction energies. The resulting method performs better than other GGA-based DFT+D methods, giving a mean unsigned error of 0.33 kcal/mol. It even performs better than some more expensive meta-GGA or hybrid dispersion-corrected functionals. An important advantage of using the new functional is that its dispersion energy given by the D component is very close to the true dispersion energy at all intermolecular separations, whereas in other similarly accurate DFT+D approaches, such a dispersion contribution in the van der Waals minimum region is only a small fraction of the true value.
Description
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © 2025 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jctc.4c00941.
This article will be embargoed until 02/11/2026.
Keywords
basis sets, colloids, density functional theory, energy, interaction energies
Citation
Rehman, Atta Ur, and Krzysztof Szalewicz. “Dispersionless Nonhybrid Density Functional.” Journal of Chemical Theory and Computation 21, no. 3 (February 11, 2025): 1098–1118. https://doi.org/10.1021/acs.jctc.4c00941.