Matches in SemOpenAlex for { <https://semopenalex.org/work/W3108505456> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W3108505456 abstract "We investigate in this thesis some approaches for the acceleration of electronic structure calculations in ab initio simulation of molecular systems. Chapter 1 is a general introduction to the models and methods. Chapter 2 is dedicated to a mathematical description of the construction of pseudo-potentials which allow a significant reduction of the dimension of the electronic problem. We then turn to the resolution of the generalized eigenvalue problem which is the bottleneck of the resolution of the electronic problem. In chapter 3, a multilevel domain decomposition method, scaling linearly with respect to the size of the system, is proposed for the treatment of insulators. It overcomes some drawbacks of the existing methods. Chapter 4 presents an attempt to adapt the SO called projection methods to the treatment of metallic systems. Chapter 5 is devoted to the adaptation of the reduced basis method to the electronic problem. First, some preliminary results have been obtained on the systems H2+ and H2 using a Galerkin basis for the resolution of the electronic problem which depends on the positions of the nuclei, parameters of the system. These results demonstrate the feasibility of the approach. Second, a strategy for the treatment of a general nonlinear problem is presented. Finally, some general conclusions about ail the approaches studied in the thesis are presented in Chapter 6, along with some tracks for further research." @default.
- W3108505456 created "2020-12-07" @default.
- W3108505456 creator A5008927366 @default.
- W3108505456 date "2005-12-01" @default.
- W3108505456 modified "2023-09-23" @default.
- W3108505456 title "Development of fast methods for electronic structure calculations" @default.
- W3108505456 hasPublicationYear "2005" @default.
- W3108505456 type Work @default.
- W3108505456 sameAs 3108505456 @default.
- W3108505456 citedByCount "0" @default.
- W3108505456 crossrefType "dissertation" @default.
- W3108505456 hasAuthorship W3108505456A5008927366 @default.
- W3108505456 hasConcept C11413529 @default.
- W3108505456 hasConcept C121332964 @default.
- W3108505456 hasConcept C12426560 @default.
- W3108505456 hasConcept C127413603 @default.
- W3108505456 hasConcept C149635348 @default.
- W3108505456 hasConcept C158622935 @default.
- W3108505456 hasConcept C202444582 @default.
- W3108505456 hasConcept C24326235 @default.
- W3108505456 hasConcept C2524010 @default.
- W3108505456 hasConcept C2780513914 @default.
- W3108505456 hasConcept C2983266536 @default.
- W3108505456 hasConcept C33676613 @default.
- W3108505456 hasConcept C33923547 @default.
- W3108505456 hasConcept C41008148 @default.
- W3108505456 hasConcept C57493831 @default.
- W3108505456 hasConcept C62520636 @default.
- W3108505456 hasConcept C86025842 @default.
- W3108505456 hasConceptScore W3108505456C11413529 @default.
- W3108505456 hasConceptScore W3108505456C121332964 @default.
- W3108505456 hasConceptScore W3108505456C12426560 @default.
- W3108505456 hasConceptScore W3108505456C127413603 @default.
- W3108505456 hasConceptScore W3108505456C149635348 @default.
- W3108505456 hasConceptScore W3108505456C158622935 @default.
- W3108505456 hasConceptScore W3108505456C202444582 @default.
- W3108505456 hasConceptScore W3108505456C24326235 @default.
- W3108505456 hasConceptScore W3108505456C2524010 @default.
- W3108505456 hasConceptScore W3108505456C2780513914 @default.
- W3108505456 hasConceptScore W3108505456C2983266536 @default.
- W3108505456 hasConceptScore W3108505456C33676613 @default.
- W3108505456 hasConceptScore W3108505456C33923547 @default.
- W3108505456 hasConceptScore W3108505456C41008148 @default.
- W3108505456 hasConceptScore W3108505456C57493831 @default.
- W3108505456 hasConceptScore W3108505456C62520636 @default.
- W3108505456 hasConceptScore W3108505456C86025842 @default.
- W3108505456 hasLocation W31085054561 @default.
- W3108505456 hasOpenAccess W3108505456 @default.
- W3108505456 hasPrimaryLocation W31085054561 @default.
- W3108505456 hasRelatedWork W1529185895 @default.
- W3108505456 hasRelatedWork W1587025325 @default.
- W3108505456 hasRelatedWork W1616868745 @default.
- W3108505456 hasRelatedWork W1680788863 @default.
- W3108505456 hasRelatedWork W2008940340 @default.
- W3108505456 hasRelatedWork W2016773722 @default.
- W3108505456 hasRelatedWork W2041281913 @default.
- W3108505456 hasRelatedWork W2086149699 @default.
- W3108505456 hasRelatedWork W2104537159 @default.
- W3108505456 hasRelatedWork W2305103077 @default.
- W3108505456 hasRelatedWork W2471709608 @default.
- W3108505456 hasRelatedWork W2602288289 @default.
- W3108505456 hasRelatedWork W2889414485 @default.
- W3108505456 hasRelatedWork W2902397322 @default.
- W3108505456 hasRelatedWork W575708890 @default.
- W3108505456 hasRelatedWork W586957234 @default.
- W3108505456 hasRelatedWork W66159798 @default.
- W3108505456 hasRelatedWork W90663484 @default.
- W3108505456 hasRelatedWork W1733574663 @default.
- W3108505456 hasRelatedWork W2944206741 @default.
- W3108505456 isParatext "false" @default.
- W3108505456 isRetracted "false" @default.
- W3108505456 magId "3108505456" @default.
- W3108505456 workType "dissertation" @default.