Mathematical Analysis of Electronic Structure Models
Translated title:
Mathematische Analyse von elektronischen Strukturmodellen
Author:
Graswald, Benedikt Richard
Year:
2022
Document type:
Dissertation
Faculty/School:
Fakultät für Mathematik
Advisor:
Friesecke, Gero (Prof. Dr.)
Referee:
Friesecke, Gero (Prof. Dr.); Lu, Jianfeng (Prof., Ph.D.); Schneider, Reinhold (Prof. Dr.)
Language:
en
Subject group:
MAT Mathematik
TUM classification:
MAT 260; MAT 022
Abstract:
We examine methods for solving the electronic structure problem with the primary objective being to provide a better mathematical understanding of these theories. First, we discuss electronic excitations and the dissociation limit within Kohn-Sham Density Functional Theory (KS-DFT). The second part deals with tensor methods; in particular, we consider matrix product states, aka tensor-trains, which lie at the heart of the Quantum Chemistry - Density Matrix Renormalization Group (QC-DMRG) method.
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We examine methods for solving the electronic structure problem with the primary objective being to provide a better mathematical understanding of these theories. First, we discuss electronic excitations and the dissociation limit within Kohn-Sham Density Functional Theory (KS-DFT). The second part deals with tensor methods; in particular, we consider matrix product states, aka tensor-trains, which lie at the heart of the Quantum Chemistry - Density Matrix Renormalization Group (QC-DMRG) method...
»
Translated abstract:
Wir untersuchen Methoden zur Lösung des elektronischen Strukturproblems mit dem primären Ziel, ein besseres mathematisches Verständnis dieser Theorien zu erreichen. Zuerst erörtern wir elektronische Anregungen und die Dissoziationsgrenze im Rahmen der Kohn-Sham-Dichtefunktionaltheorie (KS-DFT). Der zweite Teil befasst sich mit Tensormethoden, insbesondere mit Matrix Product States, auch Tensor-Trains genannt, die das Herzstück der Quantenchemie-Dichte-Matrix-Renormierungsgruppe (QC-DMRG) bilden.