Specification of an extensible and portable file format for electronic structure and crystallographic data

Computational Materials Science

Volumn 43, Issue 4, 2008, Pages 1056-1065

  Gonze, X ^a   Almbladh, C O ^b   Cucca, A ^c   Caliste, D ^a,d   Freysoldt, C ^e   Marques, M A L ^f,g   Olevano, V ^c,h   Pouillon, Y ^a,i   Verstraete, M J ^j  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^b LUND UNIVERSITY   (Sweden)

^c LABORATOIRE DES SOLIDES IRRADIÉS   (France)

^d CEA GRENOBLE   (France)

^e FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^f UNIVERSITÉ LYON 1   (France)

^g UNIVERSITY OF COIMBRA   (Portugal)

^h LABORATOIRE DE CRISTALLOGRAPHIE   (France)

ⁱ UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^j UNIVERSITY OF YORK   (United Kingdom)

more..

Author keywords

Crystallographic datafiles; Density datafiles; Electronic structure; File format standardization; NetCDF; Wavefunctions datafiles

Indexed keywords

ELECTRONIC STRUCTURE;

BACKWARD COMPATIBLE; CRYSTALLOGRAPHIC DATA; CRYSTALLOGRAPHIC DATAFILES; DENSITY DATAFILES; EUROPEAN; FILE FORMAT STANDARDIZATION; FILE FORMATS; FILE-FORMAT SPECIFICATION; FIRST-PRINCIPLES CALCULATIONS; INPUT/OUTPUT; NETCDF; NETWORK OF EXCELLENCE; SCIENTIFIC COMMUNITIES; SOFTWARE APPLICATIONS; WAVEFUNCTIONS DATAFILES;

SPECIFICATIONS;

EID: 52949122890     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2008.02.023     Document Type: Article

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