Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Yonas B. Abraham"'
Publikováno v:
Progress in Industrial Mathematics at ECMI 2008 ISBN: 9783642121098
A new approach for optimizing the nuclear geometry of an atomic system is described. Instead of the original expensive objective function (energy functional), a small number of simpler surrogates is used.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f8e6f6bc546d721e2f37e63389541bb
https://doi.org/10.1007/978-3-642-12110-4_161
https://doi.org/10.1007/978-3-642-12110-4_161
Autor:
Yonas B. Abraham, Natalie Holzwarth
Publikováno v:
Physical Review B. 73
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09c77d28bb65a3a0ad77e3b5e9409b16
https://doi.org/10.1103/physrevb.73.035412
https://doi.org/10.1103/physrevb.73.035412
Publikováno v:
Physical Review B. 64
Several types of defect structures in PbWO 4 and CaMoO 4 are studied within the framework of density functional theory. While PbWO 4 is currently of greater technological interest, we were able to carry out more extensivecalculations for CaMoO 4 , in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0422ec6e643ed4c4dcbabdfa72222c3
https://doi.org/10.1103/physrevb.64.245109
https://doi.org/10.1103/physrevb.64.245109
Publikováno v:
PAMM. 7:2060001-2060002
We propose a new approach based on surrogate modeling for geometry optimization in material design. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7762092249916e44416c06eac1de0e84
https://doi.org/10.1002/pamm.200700101
https://doi.org/10.1002/pamm.200700101