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10302 Electronic Structure Methods in Material Physics, Chemistry and Biology

Danish title:

Elektronstrukturmetoder i materialefysik, kemi og biologi

Language:

Point( ECTS )

10

Course type:

MSc
Taught under open university
Technological specialization course, MSc. Eng., Physics and Nanotechnology
Technological specialization course, MSc. Eng., Sustainable Energy

Schedule:

F5 (Wed)

Location:

Campus Lyngby

Scope and form:

Lectures and problems/projects.

Duration of Course:

13 weeks

Date of examination:

No exam

Type of assessment:

Aid:

Evaluation:

Qualified 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.

Content:

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.

CourseLiterature:

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

Responsible:

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

Department:

10 Department of Physics

Registration Sign up:

At CampusNet
Last updated: 29. april, 2014