Sökning: "density functional"
Visar resultat 16 - 20 av 960 avhandlingar innehållade orden density functional.
16. van der Waals Density Functionals
Sammanfattning : Methods using local or semi local approximations (LDA, GGA etc.) for the exchange-correlation energy in the density-functional theory (DFT) do not include van der Waals interactions. LÄS MER
17. Theoretical prediction of properties of atomistic systems : Density functional theory and machine learning
Sammanfattning : The prediction of ground state properties of atomistic systems is of vital importance in technological advances as well as in the physical sciences. Fundamentally, these predictions are based on a quantum-mechanical description of many-electron systems. LÄS MER
18. Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials
Sammanfattning : The research on new materials is a primary driving force for progress in human society. One of the most significant research topic nowadays is the development of new functional materials for technological applications, like perovskite implemented in solar cells, and graphene as a representative for the new 2D materials family. LÄS MER
19. Materials Engineering Using Density Functional Theory
Sammanfattning : This doctoral thesis presents density functionalcalculations applied in several domains of interest in solidstate physics and materials science. Non-collinear magnetismhas been studied both in an artificial multi-layer structure,which could have technological relevance as a magnetic sensordevice, and as excitations in 3d ferromagnets. LÄS MER
20. Ab initio studies of advanced functional materials with complex magnetism
Sammanfattning : For centuries, magnetism of materials has been an inevitable part of human civilization. Only in the last century, the mysteries of magnetism started to unfold thanks to the development of quantum theory of solids. LÄS MER
