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The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

Xu, Xin and Goddard, William A., III (2004) The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proceedings of the National Academy of Sciences of the United States of America, 101 (9). pp. 2673-2677. ISSN 0027-8424. http://resolver.caltech.edu/CaltechAUTHORS:XUXpnas04

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Abstract

We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.


Item Type:Article
Additional Information:Copyright © 2004 by the National Academy of Sciences. [From the cover] Contributed by William A. Goddard III, December 30, 2003. Published online before print February 23, 2004, 10.1073/pnas.0308730100 We thank Drs. Y. X. Cao, D. Braden, and Jason Perry at Schrodinger (Portland, OR) and Q. E. Zhang and R. P. Muller at the Materials and Process Stimulation Center (MSC) for technical support in using and modifying JAGUAR for these calculations. This work was supported by the Department of Energy [Accelerated Strategic Computing Initiative (ASCI) – Academic Strategic Alliances Program] with partial support from National Science Foundation Grants CHE-9985574 and CTS-0132002, National Natural Science Foundation of China Grant 20021002, National Natural Science Foundation of Fujian Grant 2002F010, Ministry of Science and Technology of China Grant 2001CB610506, and the Teaching and Research Award Program for Outstanding Young Teachers of the Ministry of Education of China. The computation facilities of the MSC used in these studies have been supported by grants from Army Research Office (ARO) – Defense University Research Instrumentation Program (DURIP), Office of Naval Research (ONR) – DURIP, the National Science Foundation (Major Research Instrumentation, Chemistry), and IBM – Shared University Research. In addition, the MSC is supported by grants from Department of Energy ASCI, ARO–Multidisciplinary University Research Initiative (MURI), ARO–Defense Advanced Research Planning Agency, ONR–MURI, National Institutes of Health, ONR, General Motors, ChevronTexaco, Seiko–Epson, Beckman Institute, and Asahi Kasei.
Subject Keywords:generalized-gradient approximations, highly correlated systems, molecular negative-ions, Gaussian-basis sets, rare-gas atoms, correlation energies, diatomic-molecules, exchange, electron, applicability
Record Number:CaltechAUTHORS:XUXpnas04
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:XUXpnas04
Alternative URL:http://dx.doi.org/10.1073/pnas.0308730100
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1295
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:09 Jan 2006
Last Modified:14 Nov 2014 19:18

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