Computational Material Science (CMS)

The research of the CMS group is focused on understanding the relationship between the magnetic, optical, electrical, and mechanical properties of condensed matter and its chemical composition and atomic structure. These physical properties of matter are determined by the behaviour of the electrons which interact with the nuclei and one another. Their motion is described by the laws of quantum mechanics as formulated by Schrödinger and Heisenberg and the study of how the physical properties of matter depend on it is called electronic-structure theory.

Studying the properties of matter requires solving the Schrödinger equation. Because exact solutions are only possible for very small numbers of electrons (of order 1) and because condensed matter contains of order 10²³ electrons, drastic simplifying approximations are necessary. In our research we are particularly interested in solving the electronic structure problem using as input only the fundamental physical constants and our knowledge of quantum mechanics. Great progress has been made over the last thirty years in devising physical approximations and numerical algorithms to do this and in implementing them numerically. When combined with the powerful workstations which are now commonly available, this branch of theoretical solid state physics called computational materials science (CMS) forms the basis of our understanding of the physical properties of real materials and is becoming increasingly useful in the search for new materials and for materials optimization. Topics of current interest in the department are:

• Metal-insulator transition in the RH₃ 'switchable mirror' materials (where R is one of the trivalent materials Y or La).
• Giant MagnetoResistance (GMR) in magnetic multilayers.
• Electronic structure and optical properties of conjugated polymers.
• Growth processes of Pt induced nanowires on Ge(001) and interpretation of STM images
• Electronic structure theory, method development.