Using SfePy for solving Kohn-Sham equations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F12%3A43917235" target="_blank" >RIV/49777513:23640/12:43917235 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Using SfePy for solving Kohn-Sham equations
Original language description
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 mmaterial 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 functionaltheory, (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.
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GAP108%2F11%2F0853" target="_blank" >GAP108/11/0853: Nanostructures with transition metals: Towards ab-initio material design</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů