A1 Refereed original research article in a scientific journal

Flexibility of the quasi-non-uniform exchange-correlation approximation




AuthorsH. Levämäki, M. P. J. Punkkinen, K. Kokko, L. Vitos

PublisherAMER PHYSICAL SOC

Publication year2014

JournalPhysical Review B

Journal name in sourcePHYSICAL REVIEW B

Journal acronymPHYS REV B

Article number115107

Volume89

Issue11

Number of pages8

ISSN1098-0121

DOIhttps://doi.org/10.1103/PhysRevB.89.115107


Abstract

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.



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