Dispersion interactions from a local polarizability model
Name
Vydrov-2010-Dispersion interacti.pdf
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256.69 KB
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Author(s)
Vydrov, Oleg A.
Van Voorhis, Troy
Date Issued
June 2010
Journal
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
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevA.81.062708
