Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys



: Levamaki H, Punkkinen MPJ, Kokko K, Vitos L

Publisher: AMER PHYSICAL SOC

: 2012

: Physical Review B

: PHYSICAL REVIEW B

: PHYS REV B

: ARTN 201104

: 20

: 86

: 20

: 5

: 1098-0121

DOI: https://doi.org/10.1103/PhysRevB.86.201104


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.

Last updated on 2024-26-11 at 23:53