470-6405/01 – Classical and Quantum Methods of Molecular Simulations (KKMMS)
| Gurantor department | Department of Applied Mathematics | Credits | 10 |
| Subject guarantor | prof. RNDr. René Kalus, Ph.D. | Subject version guarantor | prof. RNDr. René Kalus, Ph.D. |
| Study level | postgraduate | Requirement | Choice-compulsory |
| Year | | Semester | winter + summer |
| | Study language | Czech |
| Year of introduction | 2012/2013 | Year of cancellation | |
| Intended for the faculties | USP, FEI | Intended for study types | Doctoral |
Subject aims expressed by acquired skills and competences
Understand the principles of Monte Carlo and molecular dynamics methods, master basic algorithms of classical and quantum Monte Carlo and molecular dynamics simulations, be able to solve simple tasks of the molecular physics and nanophysics via the Monte Carlo and molecular dynamics methods.
Teaching methods
Lectures
Individual consultations
Project work
Summary
Theoretical foundations and practical applications of Mote Carlo and molecular dynamics methods methods in classical and quantum statistical thermodynamics, quantum dynamics of molecules, and quantum chemistry.
Compulsory literature:
[1] J. Grotendorst, D. Marx, A. (Eds.), Muramatsu, Quantum Simulations of Complex Systems: From Theory to Algorithms, Juelich, NIC Series vol. 10, 2002 (http://www2.fz-juelich.de/nic-series/volume10/volume10.html).
Recommended literature:
[2] M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Oxford Univ. Press, Oxford 1987.
[3] B. L. Hammond, W. A. Lester, P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, London 1994.
[4] M. P. Nightingale, C. J. Umrigar, Quantum MC Methods in Physics and Chemistry, Kluwer, Dordrecht - London - Boston 1998.
[5] P. Fong, Elelmentary Quantum Mechanics, World Scientific Publishing Company, 2005.
Way of continuous check of knowledge in the course of semester
Project elaboration and its presentation and defence, oral exam.
E-learning
Other requirements
Elaboration of a project as assigned at the beginning of the semester.
Prerequisities
Subject has no prerequisities.
Co-requisities
Subject has no co-requisities.
Subject syllabus:
1. elements of classical statistical thermodynamics
2. intermolecular interactions
3. Markovian chains
4. classical Monte Carlo methods
5. numerical solution of classical equations of motion
6. classical molecular dynamics methods
7. elements of quantum theory and quantum statistical thermodynamics
8. quantum-classical isomorphism
9. quantum Monte Carlo methods
10. quantum molecular dynamics methods
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks