Dispersion interactions from a local polarizability model
Author(s)
Vydrov, Oleg A.; Van Voorhis, Troy
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A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the form underlying the construction of our recent van der Waals functional [O. A. Vydrov and T. Van Voorhis, Phys. Rev. Lett. 103, 063004 (2009)] is particularly well physically justified. Using this improved formula, we compute dynamic dipole polarizabilities and van der Waals C6 coefficients for a set of atoms and molecules. Good agreement with the benchmark values is obtained in most cases.
Date issued
2010-06Department
Massachusetts Institute of Technology. Department of ChemistryJournal
Physical Review A
Publisher
American Physical Society
Citation
Vydrov, Oleg A. and Troy Van Voorhis. "Dispersion interactions from a local polarizability model." Physical Review A 81.6 (2010): 062708. © 2010 The American Physical Society
Version: Final published version
ISSN
1050-2947
1094-1622