FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO KOHN-SHAM EQUATIONS

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F12%3A43917368" target="_blank" >RIV/49777513:23520/12:43917368 - isvavai.cz</a>
Alternative codes found
RIV/49777513:23640/12:43917368
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
FINITE ELEMENT CODE IN PYTHON AS A UNIVERSAL AND MODULAR TOOL APPLIED TO 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 framework. Our computer implementation is a newrobust 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 particularly for non-crystalline, non-periodic structures. The main asset of the above approach is an efficient combination of excellent convergence control of standard, universal basis used in industrially proved finite-element method, high precision of ab-initio pseudopotentials, and applicability not restricted to electrically neutral periodic environment. We present also numerical examples illustrating the outputs of the metho
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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