Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional
Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 p...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics
2012
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| Online Access: | http://hdl.handle.net/1721.1/69556 https://orcid.org/0000-0001-7111-0176 |
| Summary: | Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 performs well in combination with Hartree–Fock exchange. We compare VV09 with its precursor, discuss likely sources of inaccuracies in both models, and identify some aspects of the methodology where further refinements are desirable. |
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