Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

1995/11/01 by Bernd Kohler, Steffen Wilke, Matthias Scheffler +2 · 178 citations
Earth and Planetary Sciences · Physics and Astronomy · #Code (set theory) #Cold Atom Physics and Bose-Einstein Condensates #Current (fluid) #High-pressure geophysics and materials #Plane (geometry) #Plane wave #Program code #Quantum Mechanics and Non-Hermitian Physics #Source code #cond-mat.mtrl-sci #mtrl-th

paper · pdf · doi:10.1016/0010-4655(95)00139-5

published in Computer Physics Communications 94(1), 31-48 (Elsevier BV) · submitted to Comp. Phys. Commun., 27 pages, 3 figures

arxiv created 1995/11/01 · openalex publication_date 1996/03/01 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] 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.

Citations

• Full-potential, linearized augmented plane wave programs for crystalline systems
• Forces in Molecules
• Self-Consistent Equations Including Exchange and Correlation Effects
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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