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Using SfePy for solving Kohn-Sham equations

CIMRMAN, R., NOVÁK, M., VACKÁŘ, J. Using SfePy for solving Kohn-Sham equations. Brussels, 2012.
Jazyk publikace: eng
Anglický název: Using SfePy for solving Kohn-Sham equations
Rok vydání: 2012
Autoři: Ing. Robert Cimrman Ph.D. , Matyáš Novák , Jiří Vackář
Abstrakt EN: We describe the open source finite element package SfePy (Simple Finite Elements in Python, http://sfepy.org) and its application to ab-initio calculations of electronic states within the density-functional theory (DFT) framework. The aim of this application is to be able to understand and predict material properties from first principles quantum mechanical calculations. In the contribution we describe our computer implementation of a new robust ab-initio real-space code based on (i) density functional theory, (ii) finite element method and (iii) environment-reflecting pseudopotentials. This approach brings a new quality to solving Kohn-Sham equations, calculating electronic states, total energy, Hellmann-Feynman forces and material properties (stiffness, electric and magnetic properties, etc.) particularly for non-crystalline, non-periodic structures.
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