Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 10, Issue 9, Pages 3832-3839Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct500532v
Keywords
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Funding
- Spanish Ministerio grants [FIS2008-02238, CTQ2012-30751]
- Generalitat de Catalunya grants [2014SGR97, XRQTC]
- National Science and Technology Development Agency (NSTDA)
- NANOTEC Center for the Design of Nanoscale Materials for Green Nanotechnology
- Kasetsart University Research and Development Institute (KURDI)
- Commission on Higher Education, Ministry of Education (the National Research University Project of Thailand (NRU))
- Commission on Higher Education, Ministry of Education (Postgraduate Education and Research Programs in Petroleum and Petrochemicals and Advanced Materials)
- Office of the Higher Education Commission, Thailand
- Spanish Ministerio de Educacion [AP2009-3379]
- Spanish MICINN [JCI-2010-06372, RYC-2012-10129]
- ICREA Academia award for excellence in research
- Air Force Office of Scientific Research [FA9550-11-1-0078]
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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 HartreeFock exchange energy density into gradient approximation density functionals does not usually improve them. Nevertheless, the accuracies of the TaoPerdewStaroverovScuseria (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.
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