470-6405/01 – Classical and Quantum Methods of Molecular Simulations (KKMMS)

Gurantor departmentDepartment of Applied MathematicsCredits10
Subject guarantorprof. RNDr. René Kalus, Ph.D.Subject version guarantorprof. RNDr. René Kalus, Ph.D.
Study levelpostgraduateRequirementChoice-compulsory
YearSemesterwinter + summer
Study languageCzech
Year of introduction2012/2013Year of cancellation
Intended for the facultiesUSP, FEIIntended for study typesDoctoral
Instruction secured by
LoginNameTuitorTeacher giving lectures
KAL0063 prof. RNDr. René Kalus, Ph.D.
Extent of instruction for forms of study
Form of studyWay of compl.Extent
Full-time Examination 28+0
Part-time Examination 28+0

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

Full-time form (validity from: 2013/2014 Winter semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Examination Examination  
Mandatory attendence parzicipation:

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2012/2013 (P3942) Nanotechnology (3942V001) Nanotechnology K Czech Ostrava Choice-compulsory study plan

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