We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100, 136406 (2008)PRLTAO0031-900710.1103/PhysRevLett.100.136406 and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87, 041108 (2013)PRBMDO1098-012110.1103/PhysRevB.87.041108. By applying a density-gradient dependence in the expression of rVV10, we develop a new functional: The PBEsol + rVV10s functional, which is remarkably accurate for layered solids, rare-gas crystals, densely packed bulk solids, and the adsorption of noble-gas atoms on metal surfaces, and is also competitive for noncovalent interactions between molecular complexes as well as for potential-energy curves of noble-gas dimers. The capacity of this dispersion-corrected functional to describe various interactions in solids makes it useful for electronic-structure calculations in solid-state physics and materials science.
Dispersion-corrected PBEsol exchange-correlation functional
Terentjev A. V.
;Constantin L. A.
;
2018
Abstract
We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100, 136406 (2008)PRLTAO0031-900710.1103/PhysRevLett.100.136406 and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87, 041108 (2013)PRBMDO1098-012110.1103/PhysRevB.87.041108. By applying a density-gradient dependence in the expression of rVV10, we develop a new functional: The PBEsol + rVV10s functional, which is remarkably accurate for layered solids, rare-gas crystals, densely packed bulk solids, and the adsorption of noble-gas atoms on metal surfaces, and is also competitive for noncovalent interactions between molecular complexes as well as for potential-energy curves of noble-gas dimers. The capacity of this dispersion-corrected functional to describe various interactions in solids makes it useful for electronic-structure calculations in solid-state physics and materials science.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
