The Role of Ab Initio Electronic Structure Calculations in Contemporary Materials Science

摘要

Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and phenomena. It provides understanding of matter at the atomic and electronic scale with an unprecendented level of detail and accuracy. In the present contribution, the state-of-the-art ab initio electronic structure calculation methods in solids are briefly reviewed and their applications are illustrated on the following problems: (i) magnetism of iron and its changes during phase transformations, (ii) theoretical tensile strength of metals and intermetallics, (iii) generation of interatomic potentials for large-scale computer simulations of defect configurations.