Convergence study of different approaches of solving the hartree-fock equation on the potential curve of the hydrogen fluoride
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27240%2F20%3A10243172" target="_blank" >RIV/61989100:27240/20:10243172 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27740/20:10243172
Result on the web
<a href="https://link.springer.com/chapter/10.1007/978-3-030-14907-9_45" target="_blank" >https://link.springer.com/chapter/10.1007/978-3-030-14907-9_45</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/978-3-030-14907-9_45" target="_blank" >10.1007/978-3-030-14907-9_45</a>
Alternative languages
Result language
angličtina
Original language name
Convergence study of different approaches of solving the hartree-fock equation on the potential curve of the hydrogen fluoride
Original language description
The aim of the paper is to compare the convergence of chosen numerical methods, namely the Direct Inversion of the Iterative Subspace and the Inexact Restoration Method, for solving the nonlinear eigenvalue problem occurring in the electronic structure calculations. We have selected the Hartree-Fock approximation where the behavior of the energy functional is known. The numerical experiments are performed on the modeling of the potential curve of the Hydrogen fluoride molecule. The results will be used as a clue for the development of optimization methods in the area of the Density Functional Theory. (C) Springer Nature Switzerland AG 2020.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
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OECD FORD branch
10102 - Applied mathematics
Result continuities
Project
<a href="/en/project/LQ1602" target="_blank" >LQ1602: IT4Innovations excellence in science</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
Lecture Notes in Electrical Engineering. Volume 554
ISBN
978-3-030-14906-2
ISSN
1876-1100
e-ISSN
1876-1119
Number of pages
11
Pages from-to
461-471
Publisher name
Springer
Place of publication
Cham
Event location
Ostrava
Event date
Sep 11, 2018
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
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