Simulations of Materials: Minisymposium Abstract

摘要

Computer simulations of materials, or computer experiments, are strongly on the way to become an alternative to experiments in the strive to understand material properties. A basic ingredient in dealing with materials properties is their electronic structure. The methods to calculate the electronic structures from first principles (density functional methods) become more efficient and accurate, and are reaching a predict power with a large pace. With these accurate electronic structures one can calculate parameters, for example, molecular and spin dynamics. This minisymposium presents work on developments of methods as well as applications of materials simulations.