From September 4th, 2017, to November 20th, 2017, at NUST MISIS, Professor Igor Abrikosov, Head of the NUST MISIS Laboratory for Modeling and Development of New Materials, Professor of Linköping University, will hold a series of lectures in Electronic Structure Theory. The lectures will be held in English via Skype.
This course is aimed at giving a theoretical background behind state-of-the-art methods for quantum simulations of materials properties. A series of 10 lectures will be devoted to the basics of the solution of the electronic structure problem in solids using plane wave basis sets and all-electron techniques.
The course is based on the book by R. M. Martin “Electronic Structure. Basic Theory and Practical Methods” (Cambridge University Press, Cambridge, 2004). The lectures introducing the methods will be complemented with computer exercises. During these practical classes, the students will run a mini-project, which include several simulations using VASP package, to apply the techniques discussed in the lectures and be acquainted with these packages.
Examination will be in the form of an oral project presentation.
Moscow, Leninsky prospect, 4, Oktyabrskaya metro station
NUST MISIS Laboratory for Modeling and Development of New Materials
Lecture hall B-107
September 4th — November 20th, 2017
11.15 a.m. — 1 p.m. with 15 min break
Lecture 1, September 4, kl. 10, Mott
General information and introduction into the course. Tasks for the electronic structure theory.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch.
Lecture 2, September 11, kl. 10, Mott
Periodic solids and electronic bands. Many-body problem. Uniform electron gas.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), §§
Lecture 3, September 25, kl. 10, Mott
Density functional theory: foundations. Kohn-Sham ansatz.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch. 6, 7 (except § 7.3)
Lecture 4, October 2, kl. 10, Mott
Functionals for exchange and correlation.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch. 8;
A. V. Ruban and I. A. Abrikosov, Rep. Prog. Phys. 71, 046501 (2008), § 2.3;
Lecture Notes and references wherein.
Lecture 5, October 9, kl. 10, Mott
Self-consistent band structure calculations for periodic solids.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch. 9,10, §§ 3.3,4.4-4.6
Lecture 6, October 16, kl. 10, Mott
Solving the electronic structure problem with plane-wave basis set.
Scattering problem: a single scatterer.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch. 12,13, Appendix J, Ch.11
Lecture 7, October 23, kl. 10, Mott
Introduction into the multiple-scattering theory. Green’s function technique.
Introduction into the pseudopotential method and PAW technique.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch.16, 17, Ch.11, Lecture Notes.
Lecture 8, November 6, kl. 10, Mott
Treatment of defects and disorder: the coherent potential approximation and the supercell approach. Linear scaling methods.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), § 16.4, Ch. 23, Lecture Notes.
Lecture 9, November 13, kl. 10, Mott
Molecular dynamics.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch. 18, Lecture Notes.
Lecture 10, November 20, kl. 10, Mott
Lattice and spin dynamics from electronic structure theory.
Literature: Richard M. Martin, Electronic Structure. Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004), Ch. 19, Lecture Notes.
