Density Functional Theory for Band-Edge Electronic Structure Calculation

by Zaal Machavariani (Tbilisi State University, Georgia)

Monday 22 Jun 2026, 15:00 → 17:00 Europe/Berlin

Nußallee 14-16/3.013 (HISKP) - Seminar Room II (HISKP)

This presentation offers a concise introduction to density functional theory as a practical quantum-mechanical framework for describing the electronic structure of solids. The main focus is on the conceptual foundations of DFT: the reformulation of the many-electron problem in terms of the electron density, the role of the Hohenberg–Kohn theorems, the Kohn–Sham construction, and the importance of exchange-correlation approximations in first-principles calculations. These ideas are then illustrated through an application to Ga-substituted α-Al₂O₃, used as an example of how DFT connects general theoretical principles with atomically resolved predictions for structure and band-edge behavior in complex oxide materials. The talk is intended to emphasize DFT both as a formalism and as a working computational tool for modern condensed-matter and materials research.