SubjectsSubjects(version: 877)
Course, academic year 2020/2021
Modeling of solids - M101051
Title: Modelování pevných látek
Guaranteed by: Centrum počítačového vzdělávání VŠCHT Praha (599)
Actual: from 2019
Semester: summer
Points: summer s.:2
E-Credits: summer s.:2
Examination process: summer s.:
Hours per week, examination: summer s.:0/15 MC [hours/semester]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
For type: Master's (post-Bachelor)
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Sedmidubský David prof. Dr. Ing.
Annotation -
Last update: Sedmidubský David prof. Dr. Ing. (10.08.2019)
The course is focused on the electronic structure calculations of solids using DFT methods and the analysis of the obtained results in order to model essential material characteristics (thermodynaic, mechanical, magnetic and electric transport properties) and chemical processes (sorption on surfaces, catalysis, diffusion). MedeA-VASP and Wien2k programs for quantum-mechanical calculations of solids as well as Phonon program for phonon spectra calculations are used for practical training.
Literature - Czech
Last update: Sedmidubský David prof. Dr. Ing. (10.08.2019)
  • J. K. Burdett, From Bonds to Bands and Molecules to Solids, Progress in Solid State Chemistry 15, 1984, 173-255
  • S. Cottenier, Density Functional Theory and the Family of (L)APW-methods: a step-by-step introduction, 2013, ISBN 978-90-807215-1-7
  • MedeA 2.2 - User's guide, Materials Design Inc., 2018
  • K.Schwarz, P.Blaha, G.Madsen, Wien2k - An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, User's guide, 2018, ISBN 3-9501031-1-2

Syllabus -
Last update: Sedmidubský David prof. Dr. Ing. (10.08.2019)
  • Structure of solids
  • DFT methods for periodic structures
  • Preparation and start of ab-initio calculation
  • Analysis of results of ab-initio calculation
  • Physical and spectroscopic methods
  • Structure optimization and relaxation
  • Crystal lattice vibrations
  • Defects and surfaces simulations
  • Molecular dynamics of materials