Formulation of the Augmented Plane-Wave and Muffin-Tin Orbital Method

摘要

The augmented plane waves and the muffin-tin orbitals method (the PMT method) was proposed by Kotani and van Schilfgaarde in Phys. Rev. B 81, 125117 (2010). It is a mixed basis all-electron full-potential method, which uses two types of augmented waves simultaneously, in addition to the local orbitals. In this paper, this mixed basis method is reformulated on the basis of a new formalism named as the 3-component formalism, which is a mathematically transparent version of the additive augmentation originally proposed by Soler and Williams in Phys. Rev. B 47, 6784 (1993). Atomic forces are easily derived systematically. We discuss some problems in the mixed basis method and ways to manage them. In addition, we compare the method with the PAW method on the same footing. This PMT method is the basis for our new development of the quasiparticle self-consistent GW method in J. Phys. Soc. Jpn. 83, 094711 (2014), available as the ecalj package at github.