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Computing dispersion interactions in density functional theory
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DOI：10.1016/j.phpro.2010.01.201.png)
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摘要
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In this article techniques for including dispersion interactions within density functional theory are examined. In particular comparisons are made between four popular methods: dispersion corrected DFT, pseudopotential correction schemes, symmetry adapted perturbation theory, and a non-local density functional-the so called Rutgers-Chalmers van der Waals density functional (vdW-DF). The S22 benchmark data set is used to evaluate the relative accuracy of these methods and factors such as scalability and transferability are also discussed. We demonstrate that vdW-DF presents an excellent compromise between computational speed and accuracy and lends most easily to full scale application in solid materials. This claim is supported through a brief discussion of a recent large scale application to H-2 in a prototype metal organic framework material (MOF), Zn2BDC2TED. The vdW-DF shows overwhelming promise for first-principles studies of physisorbed molecules in porous extended systems; thereby having broad applicability for studies as diverse as molecular adsorption and storage, battery technology, catalysis and gas separations.
Keyword:
ADAPTED PERTURBATION-THEORY
CRYSTAL-STRUCTURE PREDICTION
KOHN-SHAM ORBITALS
INTERACTION ENERGIES
STACKING INTERACTIONS
BASE-PAIRS
BLIND TEST
COMPLEXES
BENZENE
FORCES
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