Nonlocal van der Waals density functional made simple and efficient
Scuola Internazionale Superiore di Studi Avanzati · University of Modena and Reggio Emilia · +2 more institutions
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Abstract
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van Voorhis [J. Chem. Phys. 133, 244103 (2010)] for dispersion interactions. Unlike the original functional our modification allows nonlocal correlation energy and its derivatives to be efficiently evaluated in a plane wave framework along the lines pioneered by Rom\'an-P\'erez and Soler [Phys. Rev. Lett. 103, 096102 (2009)]. Our revised functional maintains the outstanding precision of the original VV10 in noncovalently bound complexes and performs well in representative covalent, ionic, and metallic solids.
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3Topics & keywords
Topics
Keywords
- van der Waals force
- Density functional theory
- Simple (philosophy)
- Energy functional
- Physics
- Ionic bonding
- Dispersion (optics)
- Wave function
UN Sustainable Development Goals
- Affordable and clean energy
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