Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

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Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital to organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate local atomic potential (LAP) approach, named DFT+LAP, for including vdW interactions in the framework of DFT. The LAPs for H, C, N, and O are generated by fitting the DFT+LAP potential energy curves of small molecule dimers to those obtained from coupled cluster calculations with single, double, and perturbatively treated triple excitations, CCSD(T). Excellent transferability of the LAPs is demonstrated by remarkable agreement with the JSCH-2005 benchmark database [P. Jurecka Phys. Chem. Chem. Phys. 8, 1985 (2006)], which provides the interaction energies of CCSD(T) quality for 165 vdW and hydrogen-bonded complexes. For over 100 vdW dominant complexes in this database, our DFT+LAP calculations give a mean absolute deviation from the benchmark results less than 0.5 kcal/mol. The DFT+LAP approach involves no extra computational cost other than standard DFT calculations and no modification of existing DFT codes, which enables straightforward quantum simulations, such as ab initio molecular dynamics, on biomolecular systems, as well as on other organic systems. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.2992078]
Publisher
AMER INST PHYSICS
Issue Date
2008-10
Language
English
Article Type
Article
Keywords

GENERALIZED GRADIENT APPROXIMATION; NONCOVALENT INTERACTIONS; STACKING INTERACTIONS; INTERACTION ENERGIES; BASE-PAIRS; COMPLEXES; HYDROGEN; BIOMOLECULES; SET; STABILIZATION

Citation

JOURNAL OF CHEMICAL PHYSICS, v.129, no.15

ISSN
0021-9606
DOI
10.1063/1.2992078
URI
http://hdl.handle.net/10203/90703
Appears in Collection
NT-Journal Papers(저널논문)
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