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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)
Advisor
Referee
Keil, Frerich
Title Granting Institution
Technische Universität Hamburg
Place of Title Granting Institution
Hamburg
Examination Date
2019-04-23
Institut
TORE-DOI
TORE-URI
Citation
Technische Universität Hamburg (2019)
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
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