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Course, academic year 2023/2024
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Ab-initio simulation of functional materials for green technologies - NFPL220
Title: Ab-initio simulace funkčních materiálů pro zelené technologie
Guaranteed by: Department of Low Temperature Physics (32-KFNT)
Faculty: Faculty of Mathematics and Physics
Actual: from 2023
Semester: summer
E-Credits: 6
Hours per week, examination: summer s.:2/2, C+Ex [HT]
Capacity: unlimited
Min. number of students: unlimited
4EU+: no
Virtual mobility / capacity: no
State of the course: taught
Language: Czech
Teaching methods: full-time
Teaching methods: full-time
Guarantor: doc. RNDr. Vojtěch Chlan, Ph.D.
RNDr. Jan Kuriplach, CSc.
Course completion requirements -
Last update: doc. RNDr. Vojtěch Chlan, Ph.D. (09.05.2024)

oral exam and credit
Literature -
Last update: doc. RNDr. Vojtěch Chlan, Ph.D. (09.05.2024)

Kieron Burke, The ABC of DFT (dft.uci.edu/doc/g1.pdf)

P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 (2020)

S. Cottenier, Density Functional Theory and the family of (L)APW-methods: a step-by-step introduction, 2002-2013 (2nd edition), ISBN 978-90-807215-1-7, http://www.wien2k.at/reg user/textbooks

The VASP Manual, www.vasp.at/wiki/index.php/The_VASP_Manual
Teaching methods -
Last update: doc. RNDr. Vojtěch Chlan, Ph.D. (09.05.2024)

lectures and excercises
Requirements to the exam -
Last update: doc. RNDr. Vojtěch Chlan, Ph.D. (09.05.2024)

Credit and exam are required for completion of the course. Active participation in excercises is a condition for obtaining the credit. The exam is oral, the required knowledge corresponds to the syllabus of the lecture within extent presented in the lectures.
Syllabus -
Last update: doc. RNDr. Vojtěch Chlan, Ph.D. (09.05.2024)

Introduction into electronic structure calculations

  • basic principles, relation to solid state physics and material science
  • density functional theory, Kohn-Sham equations and basic methods for their solution

Introduction to VASP and WIEN2k, introduction to HPC

Basic tutorials

Modelling of advanced specific examples

  • materials for hydrogen absorption and storage
  • materials for batteries
  • materials for photovoltaics
  • porous materials for storage, separation and catalysis of gasses and other substances
 
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