Sökning: "variational calculations"
Visar resultat 1 - 5 av 16 avhandlingar innehållade orden variational calculations.
1. Statistical Mechanical Studies of Titrating Polyelectrolytes
Sammanfattning : Different models and statistical mechanical approximations for titrating polyelectrolytes are studied and the results compared with Monte Carlo simulations and experimental data. Three types of models have been used in the simulations: i) rigid structures and freely jointed chains with ii) rigid bonds and iii) flexible, harmonic bonds. LÄS MER
2. New Approaches to Large-Scale Electronic Structure Calculations
Sammanfattning : Recent years have witnessed a growing interest of the scientific community for the use of ab initio and density functional theory methods in theoretical studies of molecules containing many atoms. However, the `scaling wall' of some of the most accurate of such methods is often an obstacle for their applicability to systems of real-life interest, e. LÄS MER
3. Static and Dynamic Correlation Effects in Atoms
Sammanfattning : The thesis considers the effects of electron correlation by studying the two opposite limits of atoms in the ground state and atoms in strong laser pulses. Computational methods and theoretical approaches differ significantly due to the different physical processes that are studied in these two cases. LÄS MER
4. Adaptive Finite Element Methods for the Reynolds Thin Film Model with Cavitation
Sammanfattning : The main purpose of this thesis is to use modern goal-oriented adaptive finite element techniques in order to improve the numerical simulation of tribology. Two novel adaptive finite element methods for the Reynolds thin film model including cavitation are presented and their different strategies are compared. LÄS MER
5. Finite element procedures for virtual tribology
Sammanfattning : The main purpose of this thesis is to use modern goal-oriented adap- tive finite element techniques in order to improve the numerical simulation of tribology. Two novel adaptive finite element methods for the Reynolds thin film model, and Stokes model including cavitation are presented and their different strategies are compared. LÄS MER