Sökning: "Classical Density Functional Theory"
Visar resultat 1 - 5 av 54 avhandlingar innehållade orden Classical Density Functional Theory.
1. Interfacial properties of calcium montmorillonite in aqueous solutions : Density functional theory and classical molecular dynamics studies on the electric double layer
Sammanfattning : The swelling properties of Bentonite are highly affected by clay content and the clay-water interactions that arise from the ion distribution in the diffuse double layer formed near the charged montmorillonite (or smectite) surfaces. Existing continuum models describing the electric double layers, such as classical Poisson-Boltzmann and DLVO theory, ignore the ion-ion correlations, which are especially important for multivalent ions at high surface charge and ionic strength. LÄS MER
2. Some Aspects of Non-Perturbative Quantum Field Theory
Sammanfattning : The aim of this thesis is to describe some different ways in which non-perturbative methods enter in quantum field theory. In the thesis such methods enter in 1+1-dimensional theories: various Yang-Mills theories and electrodynamics. It also enters when treating charged bosons or fermions interacting with an external, classical field. LÄS MER
3. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure
Sammanfattning : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. LÄS MER
4. Gaps, Traps and Lattices - Correlations in Small Quantum Systems
Sammanfattning : This dissertation investigates properties of two-dimensional many-body systems. Studies are performed using the Spin-Density Functional Theory with the Local Spin-Density Approximation, and numerical exact diagonalization. LÄS MER
5. Spin Dynamics and Magnetic Multilayers
Sammanfattning : Theoretical studies based on first-principles theory are presented for a number of different magnetic systems. The first part of the thesis concerns spin dynamics and the second part concerns properties of magnetic multilayers. The theoretical treatment is based on electronic structure calculations performed by means of density functional theory. LÄS MER