Modern Density-Functional Theory Applied to Solids and Nanostructures: Structural, Electronic, and Optical properties - HC. WEISSKER, C.ATTACCALITE, A. SAUL

The aim of this course is to show the basics and possible applications of Density-Functional Theory (DFT) and Time-Dependent Density-Functional Theory (TDDFT) for the study of the properties of systems and materials of practical interest. The presentation of the theoretical background, including the importance of many-electron effects, will be complemented by the presentation of practical calculations (using available software) and hands-on sessions.

- 1h) Introduction: Why do calculations, and why are they complicated? N-body problem!
- 2h-3h) Solids: Brillouin zones, k points, band structures
- 4h-5h) DFT, basics. Pseudopotentials; functionals
- 6h) TDDFT : short introduction
- 7h-10h) Application to molecules and metal clusters; electronic states and visualization; electronic density

and density response to a perturbation; ligands and environment...
- 11h-16h) Hands-on: atomic structures; use of prepared calculations and familiarization with outputs: states, densities, energies, absorption spectra

Basic understanding of physics and/or chemistry; basic notions of quantum physics/chemistry. For hands-on sessions: manipulation/writing of text files, use of basic graphics software. Use of LINUX desirable but not required.

Knowledge of the theoretical basis of (TD)DFT as a tool for the treatment of the N-electron problem in general; knowledge of the possibilities of (TD)DFT software, with the ability of independently carrying out calculations for systems of interest to the students in their respective curricula.

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