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10302 Electronic Structure Methods in Material Physics, Chemistry and Biology

Danish title:

Elektronstrukturmetoder i materialefysik, kemi og biologi


Point( ECTS )


Course type:

Taught under single-course student
Technological specialization course, MSc. Eng., Physics and Nanotechnology
Technological specialization course, MSc. Eng., Sustainable Energy


F5 (Wed 8-17)


Campus Lyngby

Scope and form:

Lectures and problems/projects.

Duration of Course:

13 weeks

Date of examination:

No exam

Type of assessment:



Recommended prerequisites:


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.

Learning objectives:

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 xc-functional
  • 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 project.


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 materials physics.


Electronic Structure Calculations for Solids and Molecules, by Jorge Kohanoff (Cambridge Univ. Press, 2006), ISBN-13 978-0-521-81591-8

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 http://www.groendyst.dtu.dk/english


Karsten Wedel Jacobsen , Building 307, Ph. (+45) 4525 3186 , kwj@fysik.dtu.dk


10 Department of Physics

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Last updated: 30. april, 2015