Sökning: "generalized gradient approximation"
Visar resultat 1 - 5 av 15 avhandlingar innehållade orden generalized gradient approximation.
1. Interatomic total-energy potentials for atomistic simulations of metallic systems
Sammanfattning : .... LÄS MER
2. Algorithms for a Partially Regularized Least Squares Problem
Sammanfattning : Vid analys av vattenprover tagna från t.ex. ett vattendrag betäms halten av olika ämnen. Dessa halter är ofta beroende av vattenföringen. LÄS MER
3. Efficient Calculation of Nonlinear Spectroscopic Properties within the Time-Dependent Density Functional Theory Approximation
Sammanfattning : This thesis introduces a novel computational scheme tailored for efficient calculations of nonlinear spectroscopic observables. First, a derivation and implementation of an algorithm designed to harness the linearity of the Fock matrix construction in calculating two-photon absorption cross-sections within the self-consistent field approximation is presented. LÄS MER
4. Density functional study of mono-vancacies in metals and austenitic steel alloys
Sammanfattning : Trough the following pages a comprehensive study of open structures will be shown, including mono-vacancy calculations and open surfaces. These are electronic structure calculations using density functional theory within the exact muffin tin method. LÄS MER
5. Ab-initio description of mono-vacancies in metals and alloys
Sammanfattning : Trough the following pages a comprehensive study of open structures will be shown, including mono-vacancy calculations and open surfaces. These are electronic structure calculations using density functional theory within the exact muffin tin method. LÄS MER