Specialized Topics in Chemistry: Density-Functional Theory Calculations for Molecules, Solids and Surfaces Ruhr-Universität Bochum
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.
Students acquire advanced knowledge on the basis of density-functional theory and the basics of solid state chemistry and physics.
30 - 45 min end-of-term oral exam or 2-hour end-of-term written exam
Week1: Introduction Week2: followed by Week3 to the Final Week
Online Course Requirement
J. Behler, D. Marx
Lecture and exercise (in the form of a 1-week practical compact course) Every summer semester
Site for Inquiry
Please inquire about the courses at the address below.
Contact person: firstname.lastname@example.org
Email address: https://www.chemie.ruhr-uni-bochum.de/imperia/md/content/chemie/studium/modulhandbuch_chemie_20.02.2018.pdf#page=175