Flexibility of the quasi-non-uniform exchange-correlation approximation
arXiv:1402.3671 · doi: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 it's strength in producing highly accurate equilibrium volumes for metals and their alloys within the density-functional theory. In this paper we extend the scheme to include the accuracy of bulk modulus as an additional figure of merit and show that this scheme is flexible enough as 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.
References in corpus (4)
- Restoring the density-gradient expansion for exchange in solids and surfaces
- Generalized gradient approximation for solids and their surfaces
- Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems
- Quasi-non-local gradient-level exchange-correlation approximation for metals and alloys