A1 Refereed original research article in a scientific journal
Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys
Authors: Levamaki H, Punkkinen MPJ, Kokko K, Vitos L
Publisher: AMER PHYSICAL SOC
Publication year: 2012
Journal: Physical Review B
Journal name in source: PHYSICAL REVIEW B
Journal acronym: PHYS REV B
Article number: ARTN 201104
Number in series: 20
Volume: 86
Issue: 20
Number of pages: 5
ISSN: 1098-0121
DOI: https://doi.org/10.1103/PhysRevB.86.201104
Abstract
The flexibility of the common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding consistent errors for all metals exists. Based on an element-specific optimization, the concept of quasi-non-uniform gradient-level approximation is introduced. The strength of the scheme is demonstrated on several transition-metal alloys.
The flexibility of the common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding consistent errors for all metals exists. Based on an element-specific optimization, the concept of quasi-non-uniform gradient-level approximation is introduced. The strength of the scheme is demonstrated on several transition-metal alloys.
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