Kursinformation

Lehrinhalte
Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces.
In this lecture the basic theoretical underpinnings and concepts underlying DFT calculations are introduced.
Practical applications of DFT, focusing on plane-wave DFT, are discussed and hands-on training is provided
using the open-source code GPAW.
The course is well-suited for students of materials science, physics and chemistry who want to use DFT in their work, but who do not require extensive knowledge of theory and mathematical details.

Literatur
[b][/b][list][*]D. Sholl, J. A. Steckel, "Density Functional Theory: A Practical Introduction", Wiley 2009[*]http://www.abinit.org
[/list]

Voraussetzungen
Background in materials science, physics or chemistry on the bachelor.

Erwartete Teilnehmerzahl
10

Offizielle Kursbeschreibung
Density functional theory (DFT) is one of the most frequently used
computational tools for studying and predicting the properties of
isolated molecules, bulk solids, and material interfaces, including
surfaces.
In this lecture the basic theoretical underpinnings and concepts underlying DFT calculations are introduced.
Practical applications of DFT, focusing on plane-wave DFT, are discussed and hands-on training is provided
using the open-source code GPAW.
The
course is well-suited for students of materials science, physics and
chemistry who want to use DFT in their work, but who do not require
extensive knowledge of theory and mathematical details.

Online-Angebote
moodle