Sökning: "Current density functional theory"
Visar resultat 1 - 5 av 63 avhandlingar innehållade orden Current density functional theory.
1. Foundation of Density Functionals in the Presence of Magnetic Field
Sammanfattning : This thesis contains four articles related to mathematical aspects of Density Functional Theory.In Paper A, the theoretical justification of density methods formulated with current densities is addressed. It is shown that the set of ground-states is determined by the ensemble-representable particle and paramagnetic current density. LÄS MER
2. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics
Sammanfattning : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. LÄS MER
3. First Principles Studies of Functional Materials Based on Graphene and Organometallics
Sammanfattning : Graphene is foreseen to be the basis of future electronics owing to its ultra thin structure, extremely high charge carrier mobility, high thermal conductivity etc., which are expected to overcome the size limitation and heat dissipation problem in silicon based transistors. LÄS MER
4. 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
5. Electronic structure studies and method development for complex materials
Sammanfattning : Over the years electronic structure theory has proven to be a powerful method with which one can probe the behaviour of materials, making it possible to describe and predict material properties. The numerical tools needed for these methods are always in need of development, since the desire to calculate more complex materials pushes this field forward. LÄS MER