Computational Nanoscience - Summer Term 2021

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Lecturer: Dr. Jan Wilhelm

Lectures (4 SWS)
The lecture follows the "flipped classroom" concept: Lecture notes will be available on Grips with a link inside to prerecorded Youtube videos of the lectures.

Zoom meeting: Thursday, 16:00 – 17:30 (first meeting: 15.04.2021, previous
self-study of the lecture material required).

Exercises (2 SWS)
The Zoom meeting on Thursday includes technical support on exercise sheets.?

Lecture period: 12.04.2021 - 16.07.2021

Grips (including link to Zoom meeting and solutions to exercise sheets)

Summary
In the last decades, density functional theory (DFT) has become one of the most used simulation methods to describe the quantum mechanical behaviour of electrons in an electrostatic potential of ion cores and other electrons. Such a system is known to us as a material or matter, in general. With DFT and close relatives, various ground state and excited state properties of the electrons on the nanoscale can be computed, for example the atomic configuration of a molecule on a surface. This lecture offers a pedagogical presentation of the conceptual ideas underlying DFT and its close relatives (as Hartree-Fock, wavefunction correlation methods and GW). With these methods, it is possible to treat comparably large systems (up to thousands of atoms) enabling direct comparison to experiments in many areas. Applications to problems in nanoscience, solid-state physics and quantum chemistry will be discussed. In exercises, students apply state-of-the-art DFT packages to scientifically relevant examples.

Exercise sheets
Exercise sheets will be published weekly on this webpage. For participants, it is optional to hand in the exercise sheets.

Exercise sheet 1 - Discussion on: 29.04.2021
Exercise sheet 2 - Discussion on: 06.05.2021
Exercise sheet 3 - Discussion on: 20.05.2021
Exercise sheet 4 - Discussion on: 27.05.2021
Exercise sheet 5 - Discussion on: 10.06.2021
Exercise sheet 6 - Discussion on: 17.06.2021
Exercise sheet 7 - Discussion on: 24.06.2021
Exercise sheet 8 - Discussion