Course leaflet

As a result of recent successes in describing and predicting properties of materials, electronic structure calculations have become increasingly important in the fields of physics and chemistry over the last two decades, especially with the advent of present-day, high-performance computers. Beginning from an atomistic model, modern methods can provide the ground state structure and a detailed description of the electronic properties of a system.

There are many flavours of electronic structure methods, each offering different balances of accuracy and efficiency, and this lecture series establishes the fundamental theories behind electronic structure methods. The student will be introduced to computational methods used in electronic structure calculations at various levels of sophistication: tight-binding approximation, density-functional theory, Hartree-Fock methods, etc. Lectures on concepts will be combined with practical exercises designed to enable the student not only to use the various standard codes, but also to develop new ones.

Lecturers:

Arkady Krasheninnikov, (ark@fyslab.hut.fi)

Ilja Makkonen, (ilja.makkonen@tkk.fi)

Course assistant:

Laura Oikkonen, (loi@fyslab.hut.fi)

Lectures: Wednesday 9:15am-11:00am, Y427a, TKK, Main building, 4th floor, Otakaari 1

Exercises:  Wednesday 11:15am-1:00pm, Y427a

First lecture and exercise session: Wednesday 8 September

Note: no lecture or exercise session on 15 September (Psi-k 2010 conference)!

Exam: Thursday 16 December 4pm-7pm, lecture hall L, TKK’s main building

Normal year to be taken - specialization phase, third year and up.

Prerequisites - Introductory courses in quantum mechanics, solid-state physics, computational physics. Knowledge of the basics of a standard programming language.

Language of instruction - English.

Exercises - programming and mathematical exercises are given during the course. The programming exercises should be preferably solved in an Unix environment, but also solutions written under other environments in strict adherence to the Fortran90, Fortran(77) or ANSI C standards (so that they can be compiled anywhere) are acceptable. Also the use of Matlab is permitted.

Evaluation - Exercises (60 %) Final exam (40 %)

Literature beyond lecture notes:

1. •R. M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, Cambridge 2004
   

2. •D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods, Cambridge University Press, Cambridge 2009
   

3. •W. A. Harrison, Elementary Electronic Structure, World Scientific Publishing, Singapore 1999
   

4. •Computational Condensed Matter Physics - 37th IFF Spring School 2006
   

5. •R. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics, Academic Press, London 1969
   

6. •J. M. Thijssen, Computational Physics, Cambridge University Press 2001
   

7. •A. P. Sutton, Electronic Structure of Materials, Clarendon Press, Oxford 1994