Sökning: "van der Waals solids"
Hittade 5 avhandlingar innehållade orden van der Waals solids.
1. Van der Waals Interactions in Density Functional Theory
Sammanfattning : Density functional theory is a very important method for calculating ground-state properties for atoms, molecules and solids. Albeit exact in principle, its implementation requires an approximation for the so-called exchange-correlation energy. LÄS MER
2. Thermal transport in van der Waals Solids and Inorganic Clathrates from first-principles calculations
Sammanfattning : Energy management is arguably one of the defining challenges for our modern societies. An ever-increasing demand for energy has to be balanced with the requirement for a sustainable energy economy that minimizes the human impact on the environment. LÄS MER
3. Interactions of molecules and solids within the density-functional theory
Sammanfattning : .... 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. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials
Sammanfattning : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. LÄS MER