Dispersion interactions from a local polarizability model
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...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Physical Society
2011
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| Online Access: | http://hdl.handle.net/1721.1/60863 https://orcid.org/0000-0001-7111-0176 |
| Summary: | 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. |
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