Title of article :
Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions Original Research Article
Author/Authors :
Jan Kune?، نويسنده , , Ryotaro Arita، نويسنده , , Philipp Wissgott، نويسنده , , Alessandro Toschi، نويسنده , , Hiroaki Ikeda، نويسنده , , Karsten Held، نويسنده ,
Issue Information :
ماهنامه با شماره پیاپی سال 2010
Abstract :
We present an implementation of an interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is made available and results are discussed for SrVO3, Sr2IrO4 (including spin–orbit coupling), LaFeAsO, and FeSb2.
Keywords :
WIEN2k , Wannier90 , Electronic structure , Density functional theory , Wannier functions , Augmented plane waves
Journal title :
Computer Physics Communications
Journal title :
Computer Physics Communications
