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• W2150367045 startingPage "2550" @default.
• W2150367045 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/R6 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." @default.
• W2150367045 created "2016-06-24" @default.
• W2150367045 creator A5008659449 @default.
• W2150367045 creator A5035627473 @default.
• W2150367045 date "2010-08-11" @default.
• W2150367045 modified "2023-10-18" @default.
• W2150367045 title "First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals" @default.
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• W2150367045 doi "https://doi.org/10.1021/jz100615g" @default.
• W2150367045 hasPublicationYear "2010" @default.
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