Course: UFV/APMM/19; Summer term 2022/2023

Timetable:
Lectures on Monday 13:30 – 15:00, Room: KNKTFA (PA9-PKn)
Exercises on Monday 15:10 – 16:40, Room: SA1C05 (Jozef Haniš, Juraj Mnich)

Outline:

  • Crash course to Many-body Schrodinger Equation
  • Introduction to Density Functional Theory
  • Numerical Methods for Realistic Calculations
  • Equilibrium Structures of Materials
  • Elastic Properties of Materials
  • Vibration of Molecules and Solids
  • Phonons and Vibrational Spectroscopy
  • Photoelectron Spectroscopy
  • Dielectric Function and Optical Spectra
  • Density Functional Theory and Magnetic Materials

Literature:

  1. F. Giustino, Materials Modelling using Density Functional Theory, Oxford University Press 2014, ISBN 978-0-19-966243
  2. J. Kohanoff, Electronic Structure Calculations for Solids and Molecules, Cambridge University Press 2006, ISBN 978-0-521-81591-8
  3. M. P. Marder, Condensed Matter Physics, John Wiley & Sons 2010, ISBN 978-0-470-61798-4
  4. R. M. Martin, Electronic Structure, Cambridge University Press 2004, ISBN 978-0-521-53440-6
  5. S. Bluegel et al., Computing Solids, Lecture Notes of the 45th IFF Spring School 2014, ISBN 978-3-89336-912-6

Supporting materials: check webdisk

Exam assignments:

2021/2022

  • Juraj Mnich – bilayer graphene stacking (pdf)
  • Timon Moško – TaSi2N4 monolayer (pdf)
  • Dávid Sivý – MnCuN6C6 molecular chain (pdf)
  • Dominik Volavka – 1T and 1H polymorph NbSe2 (pdf)

2020/2021

  • Matej Kecer – polyacetylene (pdf)
  • Dávid Lorko – cubic NaCl (pdf)
  • Hryhorii Titikov – simple cubic Cu (pdf)