Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy
Theoretical Chemistry Group - Faculty for Chemistry and Pharmacy
The programming course is aimed at master’s students who are motivated to apply and deepen their knowledge of theoretical chemistry and are interested in learning scientific programming. The course is divided into two parts: In the first half of the course, we will start with an introduction to the C++ programming language and subsequently implement important mathematical objects and functions. Building on existing integral routines we will, in a next step, implement a basic version of the Hartree-Fock method, followed by a MP2 correlation treatment.
For the second part of the course, you will have the choice between development (programming) projects or an application project. For the development projects you can choose from implementation of molecular properties, geometry optimizations, as well as several methods introduced in the linear scaling lectures, such as integral-direct HF and more. For the application project you may work on a current research project supervised by a Ph.D. student specializing in application.
For the course, no prior programming knowledge is required. However, we recommend to get acquainted with the basics of C++ prior to the course to facilitate the start. The course is usually taught in German, however English is also possible upon request, and the reports are expected to be written in English.
If you have any questions, please contact the supervisor Viktoria Drontschenko.
Please contact our secretary, Barbara Wutz (and cc Prof. Ochsenfeld), giving the following information:
Your name, student ID number (Matrikelnummer), preferred date for the start of the course, as well as the preferred duration of the course (6 weeks with a workload of 8h/day or 8 weeks with a workload of 6h/day). After registering for the course, we will contact you via e-mail providing all the relevant information.