Sökning: "first principles molecular dynamics"
Visar resultat 1 - 5 av 46 avhandlingar innehållade orden first principles molecular dynamics.
1. Algorithms for Molecular Dynamics Simulations
Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER
2. Magnetization dynamics on the nanoscale : From first principles to atomistic spin dynamics
Sammanfattning : In this thesis first-principles methods, based on density functional theory, have been used to characterize a wide range of magnetic materials. Special emphasis has been put on pairwise magnetic interactions, such as Heisenberg exchange and Dzyaloshinskii-Moriya interactions, and also on in the Gilbert damping parameter. LÄS MER
3. Effects of disorder in metallic systems from First-Principles calculations
Sammanfattning : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. LÄS MER
4. Quantum transport and geometric integration for molecular systems
Sammanfattning : Molecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. LÄS MER
5. Structural and magnetic disorder in crystalline materials : a first principles study
Sammanfattning : Disorder in crystalline materials can take different forms and originate from different sources. In particular, temperature introduces disorder in any kind of material. LÄS MER