Hillert Materials Modeling Colloquium series II: Introduction to Density Functional Theory

Density functional theory provides an immense simplification of the many-electron problem as only the electron density needs to be employed instead of the wave function.

After a historical introduction, the talk presents the Hohenberg-Kohn theorems, the constrained search, the Euler equation. Then the Kohn-Sham equations, the Kohn-Sham potential and the exchange-correlation functional will be introduced. Finally, the most important approximations to the exchange-correlation functional will be discussed.

Lecturer

Ágnes Nagy is Professor Emeritus at Department of Theoretical Physics of University Debrecen, Hungary. Her research interest focuses on Density Functional Theory, especially on the generalization of the theory to excited states. She has also contributed to the application of information theoretical concepts (such as Fisher and Rényi information) to Density Functional Theory.

Professor Nagy is member of the Editorial Board of International Journal of Quantum Chemistry, the Organizing Committee of the International Conferences on Density Functional Theory and its Applications and the Board of Directors of International Society of Theoretical Chemical Physics.

Hillert Materials Modeling Colloquium Series is arranged by Hillert Modeling Laboratory
Department of Materials Science and Engineering
KTH Royal Institute of Technology

Spokesperson: