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Published September 2, 2010 | Supplemental Material
Journal Article Open

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

Abstract

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.

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).

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