Real-space ab-initio electronic structure calculations using SfePy
Result description
We present the recent developments for ab-initio calculations of electronic states within the framework of density-functional theory and environment-reflecting pseudopotentials, based on the open source finite element package SfePy (Simple Finite Elements in Python).
Keywords
real-space ab-initio electronic structure calculationsfinite element methodisogeometric analysis
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/61388998:_____/15:00451766 RIV/49777513:23640/15:43927678
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Real-space ab-initio electronic structure calculations using SfePy
Original language description
We present the recent developments for ab-initio calculations of electronic states within the framework of density-functional theory and environment-reflecting pseudopotentials, based on the open source finite element package SfePy (Simple Finite Elements in Python).
Czech name
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Czech description
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Classification
Type
O - Miscellaneous
CEP classification
BE - Theoretical physics
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Basic information
Result type
O - Miscellaneous
CEP
BE - Theoretical physics
Year of implementation
2015