Recent advances of electronic structure calculations implementation in finite element code SfePy
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F13%3A43920520" target="_blank" >RIV/49777513:23640/13:43920520 - 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
Recent advances of electronic structure calculations implementation in finite element code SfePy
Original language description
We describe the recent steps towards more efficient and reliable evaluation of total energy and Hellman-Feynman forces in our new code for ab-initio calculations of electronic states within the density-functional theory (DFT) framework, based on the opensource finite element package SfePy (Simple Finite Elements in Python, http://sfepy.org).
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
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů