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  4. Rigorose Fehlerschranken für das Elektronenstrukturproblem
 
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Rigorose Fehlerschranken für das Elektronenstrukturproblem

Citation Link: https://doi.org/10.15480/882.2227
Publikationstyp
Doctoral Thesis
Date Issued
2019
Sprache
German
Author(s)
Ohlhus, Kai Torben  orcid-logo
Advisor
Rump, Siegfried M.  orcid-logo
Referee
Keil, Frerich
Title Granting Institution
Technische Universität Hamburg
Place of Title Granting Institution
Hamburg
Examination Date
2019-04-23
Institut
Zuverlässiges Rechnen E-19  
TORE-DOI
10.15480/882.2227
TORE-URI
http://hdl.handle.net/11420/2546
Citation
Technische Universität Hamburg (2019)
Is Supplemented By
10.5281/zenodo.3660800
This thesis deals with the computation of rigorous error bounds for conic optimization problems, a special case of convex optimization. The focus of application is electronic structure calculation, especially the ground state energy. To this day it is a difficult problem of quantum chemistry, that can be relaxed to a conic optimization problem. Rigorous lower error bounds for the electronic structure problem are derived, that take all rounding errors into account and are computed for several molecules with negligible memory and time effort.
Subjects
Optimierung
Elektronenstruktur
Verifikation
DDC Class
600: Technik
Lizenz
https://creativecommons.org/licenses/by/4.0/
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