470-6405/01 – Classical and Quantum Monte Carlo Methods (KKMM-C)
| 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 | Intended for study types | Doctoral |
Subject aims expressed by acquired skills and competences
Understand the principles of the Monte Carlo approach, master basic algorithms of classical and quantum Monte Carlo methods, be able to solve simple tasks of the material science via the Monte Carlo methods.
Teaching methods
Lectures
Individual consultations
Project work
Summary
Theoretical basics and practical applications of Mote Carlo methods in classical and quantum statistical thermodynamics, quantum dynamics of molecules, and quantum chemistry.
Classical methods:
- elements of classical statistical thermodynamics
- intermolecular interactions
- Markovian chains
- Metropolis algorithm for various thermodynamical ensembles
- advanced techniques for convergence acceleration,
- pseudo-random numbres.
Quantum methods:
- elements of quantum theory and quantum statistical thermodynamics
- quantum-classical isomorphism
- path-integral Monte Carlo methods
- variational principle and variational Monte Carlo methods
- stationary Schrödinger equation and diffusion Monte Carlo methods
Compulsory literature:
[2] 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:
[6] B. L. Hammond, W. A. Lester, P. J. Reynolds, Monte Carlo Methods in Ab Initio Quantum Chemistry, World Scientific, London 1994.
[7] M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, Oxford Univ. Press, Oxford 1987.
[8] M. P. Nightingale, C. J. Umrigar, Quantum MC Methods in Physics and Chemistry, Kluwer, Dordrecht - London - Boston 1998.
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:
Theoretical basics and practical applications of Mote Carlo methods in classical and quantum statistical thermodynamics, quantum dynamics of molecules, and quantum chemistry.
Classical methods:
- elements of classical statistical thermodynamics
- intermolecular interactions
- Markovian chains
- Metropolis algorithm for various thermodynamical ensembles
- advanced techniques for convergence acceleration,
- pseudo-random numbres.
Quantum methods:
- elements of quantum theory and quantum statistical thermodynamics
- quantum-classical isomorphism
- path-integral Monte Carlo methods
- variational principle and variational Monte Carlo methods
- stationary Schrödinger equation and diffusion Monte Carlo methods
Conditions for subject completion
Occurrence in study plans
Occurrence in special blocks