Sökning: "self-consistent calculations"
Visar resultat 1 - 5 av 49 avhandlingar innehållade orden self-consistent calculations.
1. Sparse Matrices in Self-Consistent Field Methods
Sammanfattning : This thesis is part of an effort to enable large-scale Hartree-Fock/Kohn-Sham (HF/KS) calculations. The objective is to model molecules and materials containing thousands of atoms at the quantum mechanical level. HF/KS calculations are usually performed with the Self-Consistent Field (SCF) method. LÄS MER
2. Topological band theory and Majorana fermions : With focus on self-consistent lattice models
Sammanfattning : One of the most central concepts in condensed matter physics is the electronic band structure. Although band theory was established more than 80 years ago, recent developments have led to new insights that are formulated in the framework of topological band theory. LÄS MER
3. Quantum and quantum-classical calculations of core-ionized molecules in varied environments
Sammanfattning : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. LÄS MER
4. Ion cyclotron resonance heating in toroidal plasmas
Sammanfattning : .... LÄS MER
5. Physics of Strong Correlations in Electronic Structure and Model Calculations
Sammanfattning : Using field theoretical methods models of strongly correlated electrons have been investigated. Application to electronic structure calculations has been made. LÄS MER
