A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Flexibility of the quasi-non-uniform exchange-correlation approximation
Tekijät: H. Levämäki, M. P. J. Punkkinen, K. Kokko, L. Vitos
Kustantaja: AMER PHYSICAL SOC
Julkaisuvuosi: 2014
Journal: Physical Review B
Tietokannassa oleva lehden nimi: PHYSICAL REVIEW B
Lehden akronyymi: PHYS REV B
Artikkelin numero: 115107
Vuosikerta: 89
Numero: 11
Sivujen määrä: 8
ISSN: 1098-0121
DOI: https://doi.org/10.1103/PhysRevB.89.115107
In our previous study [Phys. Rev. B 86, 201104 (2012).] we introduced the so-called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated its strength in producing highly accurate equilibrium volumes for metals and their alloys within density-functional theory. In this paper we extend the scheme to include the accuracy of the bulk modulus as an additional figure of merit and show that this scheme is flexible enough to allow the computation of accurate equilibrium volumes and bulk moduli at the same time. The power and feasibility of this scheme is demonstrated on NiAl and FeV binary alloys.
Ladattava julkaisu This is an electronic reprint of the original article. |