10302 Electronic Structure Methods in Material Physics, Chemistry
|Elektronstrukturmetoder i materialefysik, kemi og
Point( ECTS )
Taught under single-course student
|Technological specialization course, MSc. Eng., Physics and Nanotechnology|
Technological specialization course, MSc. Eng., Sustainable Energy
|F5 (Wed 8-17)
Scope and form:
|Lectures and problems/projects.|
Duration of Course:
Type of assessment:
| , |
General course objectives:
To give the student insight into modern electronic structure
methods with special emphasis on the description of molecules and
solids at the atomic level.
A student who has met the objectives of the course will be able to:
- Explain the basis of density functional theory, Hohenberg-Kohn
theorems and Kohn-Sham equations.
- Identify the assumptions and parameters necessary for different
implementations of DFT
- Explaining the definition of the exchange-correlation energy,
and know about the different level of appromixations to the
- Read and explain current literature to a level where you can
give a talk on a selected paper.
- Identify problems in physics, chemistry and biology where DFT
can be applied.
- Perform simulations on test systems using the ASE code.
- Define your own novel research project and perform the DFT
simulations to address the issues within your project.
- Write a report on the basis of the results obtained in the
The course will provide an overview of different methods to solve
the qunatum mechanical electronic structure problem. The following
topics will be discussed: Interatomic interactions, the quantum
mechanical many-body problem, density functional theory,
approximative total energy methods, applications in surface and
Electronic Structure Calculations for Solids and Molecules, by
Jorge Kohanoff (Cambridge Univ. Press, 2006), ISBN-13
Green challenge participation:
Please contact the teacher for information on whether this course
gives the student the opportunity to prepare a project that may
participate in DTU´s Study Conference on sustainability, climate
technology, and the environment (GRØN DYST). More infor
, Lyngby Campus, Building 307, Ph.
(+45) 4525 3186 ,
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Last updated: 30. april, 2015