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
Pages
18
From page
31
To page
48
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
Serial Year
1996
Journal title
Computer Physics Communications
Record number
1134012
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