Atomistic Simul. (Seminar)

Seminar: Mathematical models in atomistic simulations


Computational chemistry repeatedly uses mathematical concepts in the modelling and the following discretization of the models. The goal of this seminar is to provide the students the opportunity to deepen their knowledge at the level of a research paper. The topics will be chosen together with the students to accommodate their interests. Possible topics include

  • Ewald Summation for Computing the Electrostatic Energies of Ionic Crystals,
  • The Korringa-Kohn-Rostoker Method in Electronic Structure Theory,
  • Origin of Fast Ion Diffusion in Super-ionic Conductors
  • Scientific computing on a quantum computer
  • many more …


There will be a first virtual meeting on Thursday April 13 2021 at 2pm under this link. Details about the how to connect to the first session will be posted in RWTH-Moodle. In order to get access to RWTH-moodle, please register to the seminar or write a direct message to B. Stamm. After that, the students will meet with the supervisor on an individual basis. Master students in Mathematics will earn 5 ETC (equivalent of 150h work time) and CES and SiSc students will earn 3 ETC (equivalent of 90h work time).

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Last modified:: 2022/04/11 09:38