|Module title||Introduction to Computational Studies of Electronic Structure of Nanosystems|
|Module lecturer||prof. dr hab. Tomasz Kostyrko|
|Faculty||Faculty of Physics|
Module aim (aims)
The purpose of the course is to introduce the students to the fundamentals of the methods of
computations of electronic structure of matter, including the density functional theory as well
as other first principle approaches. A particular emphasis will be given to specific aspects of
the computational methods in applications to nanostructures. A practical introduction to a few commonly used computational packages will be given. To get the credit for the course the students will be required to conceive a specific problem relevant to the field of nanoscience, study it with one of the computational packages and provide the detailed report of the solution.
Pre-requisites in terms of knowledge, skills and social competences (where relevant)
Knowledge of basics of quantum mechanics or quantum chemistry is necessary.
Acquaintance with solid state physics, statistical physics will also be useful. Ability of
independent reading with understanding of original publications and review papers (in
english) from leading journals will be important. Familiarity with UNIX-like operational system
will be also helpful.
Week 1: Introduction: examples of nanosystems investigated using first-principles methods
Week 2: Interactions in the condensed systems
Week 3: The concept of electronic correlations
Week 4: Hartree-Fock approximation and the Thomas-Fermi method
Week 5: Density functional theory: basic concepts
Week 6: Hohemberg-Kohn theorems and exchange-correlation energy
Week 7: Kohn-Sham equations
Week 8: Adiabatic transitions and testing of models of exchange correlation potentials
Week 9: Local density approximation and generalized gradient approximation
Week 10: Beyond the pseudolocal approximation of the density functional theory
Week 11: Effectiveness of approximations of the density functional theory in condensate systems
Week 12: Various choices of the basis functions
Week 13: Introduction to the theory of the pseudopotential
Week 14: Overview of functionalities of computational packages: SIESTA
Week 15: Overview of functionalities of computational packages: Quantum Espresso
 Parr, R. G.; Yang, W. (1989). Density-Functional Theory of Atoms and Molecules.
New York: Oxford University Press.
 Axel D. Becke. Perspective: Fifty years of density-functional theory in chemical physics.
J. Chem.Phys. 140, 18A301 (2014).
 M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos. Iterative minimization
techniques for ab initio total-energy calculations: molecular dynamics and conjugate
gradients. Rev. Mod. Phys. 64, 1045 (1992).
 J. M. Soler et al. The SIESTA method for ab initio order-N materials simulation.
J. Phys.: Cond. Mat. 14, 2745 (2002).
 P. Giannozzi et al. Advanced capabilities for materials modelling with Quantum ESPRESSO.
J. Phys.: Condens. Matter 29 465901 (2017).