Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals

We assess several recently developed dispersion-corrected exchange-correlation functionals [PBE + VV10L of H. Peng and J. P. Perdew, Phys. Rev. B 95, 081105 (2017); SG4 + VV10m of A. V. Terentjev et al., Computation 6, 7 (2018); and PBEsol+VV10s of A. V. Terentjev et al., Phys. Rev. B 98, 214108 (20...

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Detalles Bibliográficos
Autores: Terentjev, Aleksandr V., Constantin, Lucian A., Artacho, Emilio, Pitarke, José María
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2019
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/203228
Acceso en línea:http://hdl.handle.net/10261/203228
Access Level:acceso abierto
Descripción
Sumario:We assess several recently developed dispersion-corrected exchange-correlation functionals [PBE + VV10L of H. Peng and J. P. Perdew, Phys. Rev. B 95, 081105 (2017); SG4 + VV10m of A. V. Terentjev et al., Computation 6, 7 (2018); and PBEsol+VV10s of A. V. Terentjev et al., Phys. Rev. B 98, 214108 (2018)] for the adsorption of a noble-gas atom/monolayer as well as a graphene on the Cu(111), Pt(111), Pd(111), and Ag(111) close-packed surfaces. Most of these systems are characterized by weak interactions between the surface and the atom/monolayer, where the van der Waals interaction dominates. Here we investigate the above mentioned dispersion-corrected exchange-correlation functionals using atomic orbitals instead of plane waves applied in earlier works. We find that PBEsol+VV10s is an optimal functional for such hybrid interfaces, being accurate for both the equilibrium distance and the adsorption energy and providing realistic potential-energy curves. Moreover, we also show that PBEsol+VV10s and SG4+VV10m are both very accurate for the investigation of surface formation energies of all transition metals under consideration