title: Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.
abstract: Systematic evaluation of the accuracy of exchange-correlation functionals is essential to guide scientists in their choice of an optimal method for a given problem when using density functional theory. In this work, accuracy of one Generalized Gradient Approximation (GGA) functional, three meta-GGA functionals, one Nonseparable Gradient Approximation (NGA) functional, one meta-NGA, and three hybrid GGA functionals was evaluated for calculations of the closest interatomic distances, cohesive energies, and bulk moduli of all 3d, 4d, and 5d bulk transition metals that have face centered cubic (fcc), hexagonal closed packed (hcp), or body centered cubic (bcc) structures (a total of 27 cases). Our results show that including the extra elements of kinetic energy density and Hartree-Fock exchange energy density into gradient approximation density functionals does not usually improve them. Nevertheless, the accuracies of the Tao-Perdew-Staroverov-Scuseria (TPSS) and M06-L meta-GGAs and the MN12-L meta-NGA approach the accuracy of the Perdew-Burke-Ernzerhof (PBE) GGA, so usage of these functionals may be advisable for systems containing both solid-state transition metals and molecular species. The N12 NGA functional is also shown to be almost as accurate as PBE for bulk transition metals, and thus it could be a good choice for studies of catalysis given its proven good performance for molecular species.
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona , c/Martí i Franquès 1, 08028, Barcelona, Spain.|Department of Chemistry and NANOTEC Center for Nanoscale Materials Design for Green Nanotechnology, Kasetsart University , Bangkok 10900, Thailand.|PTT Group Frontier Research Center, PTT Public Company Limited , 555 Vibhavadi Rangsit Road, Chatuchak, Bangkok 10900, Thailand.
authors.forename: Patanachai
authors.initials: P
authors.lastname: Janthon
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455-0431, United States.
authors.forename: Sijie Andy
authors.initials: SA
authors.lastname: Luo
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona , c/Martí i Franquès 1, 08028, Barcelona, Spain.
authors.forename: Sergey M
authors.initials: SM
authors.lastname: Kozlov
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona , c/Martí i Franquès 1, 08028, Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Viñes
authors.affiliation: Department of Chemistry and NANOTEC Center for Nanoscale Materials Design for Green Nanotechnology, Kasetsart University , Bangkok 10900, Thailand.|PTT Group Frontier Research Center, PTT Public Company Limited , 555 Vibhavadi Rangsit Road, Chatuchak, Bangkok 10900, Thailand.
authors.forename: Jumras
authors.initials: J
authors.lastname: Limtrakul
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota , Minneapolis, Minnesota 55455-0431, United States.
authors.forename: Donald G
authors.initials: DG
authors.lastname: Truhlar
authors.affiliation: Departament de Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona , c/Martí i Franquès 1, 08028, Barcelona, Spain.
authors.forename: Francesc
authors.initials: F
authors.lastname: Illas