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First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals

Liu, Yi and Goddard, William A., III (2010) First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals. Journal of Physical Chemistry Letters, 1 (17). pp. 2550-2555. ISSN 1948-7185.

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Standard implementations of density functional theory (DFT) describe well strongly bound molecules and solids but fail to describe long-range van der Waals attractions. We propose here first-principles-based augmentation to DFT that leads to the proper long-range 1/R^6 attraction of the London dispersion while leading to low gradients (small forces) at normal valence distances so that it preserves the accurate geometries and thermochemistry of standard DFT methods. The DFT-low gradient (DFT-lg) formula differs from previous DFT-D methods by using a purely attractive dispersion correction while not affecting valence bond distances. We demonstrate here that the DFT-lg model leads to good descriptions for graphite, benzene, naphthalene, and anthracene crystals, using just three parameters fitted to reproduce the full potential curves of high-level ab initio quantum mechanics [CCSD(T)] on gas-phase benzene dimers. The additional computational costs for this DFT-lg formalism are negligible.

Item Type:Article
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URLURL TypeDescription DOIArticle
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2010 American Chemical Society. Received Date: May 12, 2010. Accepted Date: August 5, 2010. Published on Web Date: August 11, 2010. This research received support from ARO (W911NF-05-1-0345; W911NF-08-1-0124, Ralph Anthenien), ONR (N00014-05-1-0778, Cliff Bedford), and Los Alamos National Laboratory (LANL65287, Ed Kober).
Funding AgencyGrant Number
Army Research Office (ARO)W911NF-05-1-0345
Army Research Office (ARO)W911NF-08-1-0124
Office of Naval Research (ONR)N00014-05-1-0778
Los Alamos National LaboratoryLANL65287
Issue or Number:17
Record Number:CaltechAUTHORS:20100928-112432141
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Official Citation:First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals Yi Liu, William A. Goddard III The Journal of Physical Chemistry Letters 2010 1 (17), 2550-2555
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:20195
Deposited By: Tony Diaz
Deposited On:28 Sep 2010 20:21
Last Modified:03 Oct 2019 02:06

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