Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials
Genre
Pre-printDate
2017-02-15Author
Peng, HPerdew, JP
Permanent link to this record
http://hdl.handle.net/20.500.12613/4952
Metadata
Show full item recordDOI
10.1103/PhysRevB.95.081105Abstract
© 2017 American Physical Society. The structural and energetic properties of layered materials present a challenge to density functional theory with common semilocal approximations to the exchange-correlation energy. By combining the most widely used semilocal generalized gradient approximation (GGA), the Perdew-Burke-Ernzerhof (PBE) one, with the revised Vydrov-van Voorhis nonlocal correlation functional (rVV10), both excellent structural and energetic properties of 28 layered materials have been recovered with a judicious parameter selection. We term the resulting functional PBE+rVV10L, with the "L" indicating that it is for layered materials. Such a combination is not new, and only involves refitting a single global parameter. However, the resulting excellent accuracy suggests such a dispersion-corrected PBE for many aspects of theoretical studies on layered materials. For comparison, we also present the results for PBE+rVV10 where the parameter is determined by 22 interaction energies between molecules.Citation to related work
American Physical Society (APS)Has part
Physical Review BADA compliance
For Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.eduae974a485f413a2113503eed53cd6c53
http://dx.doi.org/10.34944/dspace/4934