A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys
Tekijät: Levamaki H, Punkkinen MPJ, Kokko K, Vitos L
Kustantaja: AMER PHYSICAL SOC
Julkaisuvuosi: 2012
Journal: Physical Review B
Tietokannassa oleva lehden nimi: PHYSICAL REVIEW B
Lehden akronyymi: PHYS REV B
Artikkelin numero: ARTN 201104
Numero sarjassa: 20
Vuosikerta: 86
Numero: 20
Sivujen määrä: 5
ISSN: 1098-0121
DOI: https://doi.org/10.1103/PhysRevB.86.201104
Tiivistelmä
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.
Ladattava julkaisu This is an electronic reprint of the original article. |  |
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