Title of article :
Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN Original Research Article
Author/Authors :
Bernd Kohler، نويسنده , , Steffen Wilke، نويسنده , , Matthias Scheffler، نويسنده , , Robert Kouba، نويسنده , , Claudia Ambrosch-Draxl، نويسنده ,
Issue Information :
دوهفته نامه با شماره پیاپی سال 1996
Abstract :
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 641], we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach, demonstrate the high accuracy of the force calculation, and use them for an efficient geometry optimization of poly-atomic systems.
Keywords :
Density functional theory , Linearized augmented plane wave method , LAPW , supercell , Forces , Structure optimization , molecular dynamics , Molecules , Crystals , Surfaces , Total energy
Journal title :
Computer Physics Communications
Journal title :
Computer Physics Communications
