Home » Electronic Structure Theory and Calculations 2014

Electronic Structure Theory and Calculations, 5hp

The course will cater to both students from the quantum chemistry community and the materials science community. The course emphasizes understanding and programming of the computational machinery behind state-of-the-art software for performing electronic structure calculations.

Content

Electron-electron interaction. Hartree-Fock approximation. Exchange. Correlation. Single-particle model. Effective potential. Homogenous electron gas. Thomas-Fermi model. Functional derivative. Theoretical foundations of DFT. Kohn-Sham equation. Molecular dynamics. Programming of DFT and Hartree-Fock models numerically (in Matlab). Calculation and analysis of materials properties using an open-source DFT program package. Assessment of the quality of the calculations. The concepts self-consistency and convergence in DFT calculations. Limitations of DFT calculations. State-of-the-art applications of DFT calculations.

Prerequisites

Quantum mechanics or quantum physics, introductory level.

Solid state physics or semiconductor physics, introductory level

Numerical methods, introductory level

Tentative Lecturers

Anna Delin, KTH

Lars Bergqvist, KTH

Håkan Hugosson, KTH

Mikael Råsander, KTH

Petros Souvatizis, UU

Corina Etz, UU

Barbara Brena, UU

Olle Eriksson, UU

Igor Di Marco, UU

Biplab Sanyal, UU

Learning outcomes

When you have finished this course, you will understand the basic machinery of density functional theory (DFT) and Hartree-Fock by having implemented it in Matlab yourself. You will be able to perform calculations, using open-source software, to obtain basic materials properties.. You will also be able to analyze the results of your calculations, and understand the limitations of the calculational methods. In order to achieve these outcomes, you will have to integrate your computer skills (Matlab, Linux) with your knowledge of quantum mechanics, atomic physics, numerical methods and solid state physics. You will also have an overview knowledge about state-of-the-art applications of electronic structure calculations.

Course schedule

1 week pre-study exercises 27-31 January 2014
1 week lectures and hands-on 3-7 February 2014 at KTH Royal Institute of Technology
1 week project assignment 10-14 Febrary 2014

Registration

Send an e-mail to annadel@kth.se  with the following information:

  • SeSE, Electronic structures
  • Name
  • e-mail (You must use your university email address, not gmail, yahoo, hotmail etc.)
  • Affiliation
  • Supervisor
  • Subject of PhD-project.

Indicate also if you apply for a travel grant.

Deadline for registration:  13 January 2014