Electronic structure calculations: software development.Revolutionary discoveries that were made in physics in the beginning of XX century, followed by the formulation of fundamental principles of quantum mechanics and statistical physics, led to an appearance of a new research discipline, the electronic structure theory. In 1927 Sommerfeld applied the quantum description to metals, within the model of free electrons, and obtained a qualitatively correct picture of some basic properties, like for instance the electron contribution to the specific heat of a metal. The possibilities to study materials properties from the first principles electronic theory were enormously enhanced when the density functional theory (DFT) and the local spin density approximation (LSDA) were formulated by Kohn and co-workers in the mid-60's. In 1998 this groundbreaking theory was awarded the Nobel Prize. Today the theory allows us to obtain reliable results for the thermodynamic, mechanical, electrical and magnetic properties of metals, semiconductors or insulators without any adjustable parameters fitted to experiments. Within this project we will work on the development of a user-friendly interface for newly developed DFT codes, and on the optimization of their performance.
Igor Abrikosov, Professor, Theoretical Physics,
Department of Physics and Measurement Technology (IFM),
SE-581 83 Linköping
Office location: Fysikhuset, F310