Course Overview

Density-Functional Theory Calculations for Molecules, Solids and Surfaces. Practical applications will be discussed in detail, e.g. the calculation of various physical properties such as binding energies, adsorption energies, band structures, density of states, and vibrational frequencies. Different approaches to address non-periodic molecular and periodic systems will be compared, and technical details of different implementations of DFT in current computer codes introduced.

Learning Achievement

Students acquire advanced knowledge on the basis of density-functional theory and the basics of solid state chemistry and physics.

Competence

Course prerequisites

None

Grading Philosophy

30 - 45 min end-of-term oral exam or 2-hour end-of-term written exam

Course schedule

Week1: Introduction Week2: followed by Week3 to the Final Week

Course type

Online Course Requirement

Instructor

J. Behler, D. Marx

Other information

Lecture and exercise (in the form of a 1-week practical compact course) Every summer semester

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