516-8818/01 – Introduction to molecular simulations (UMS)

Gurantor department	Institute of Physics	Credits	5
Subject guarantor	doc. RNDr. Dalibor Ciprian, Ph.D.	Subject version guarantor	doc. RNDr. Dalibor Ciprian, Ph.D.
Study level	undergraduate or graduate	Requirement	Choice-compulsory
Year	2	Semester	winter
		Study language	Czech
Year of introduction	2013/2014	Year of cancellation	2015/2016
Intended for the faculties	HGF	Intended for study types	Follow-up Master

Instruction secured by
Login	Name	Tuitor	Teacher giving lectures
CIP10	doc. RNDr. Dalibor Ciprian, Ph.D.
TRO70	Mgr. Jana Trojková, Ph.D.

Extent of instruction for forms of study
Form of study	Way of compl.	Extent
Full-time	Graded credit	2+2

Subject aims expressed by acquired skills and competences

The course objective is to introduce the basic principles and methods of molecular simulations.

Teaching methods

Lectures
Seminars
Individual consultations
Tutorials

Summary

The course is oriented on pratical applications, after the presentation of fundamental principles the individual project-oriented work is intended.

Compulsory literature:

Frenkel D., Smit, B.: Understanding Molecular Simulation – 2nd. Ed., Academic Press , NewYork, 2002, ISBN 978-0122673702

Recommended literature:

Rapaport, D.C.: The Art of Molecular Dynamics Simulation, Cambridge UP, Cambridge 1995, ISBN 978-0-521-82568-9 Ciccotti, G., Frenkel, D., McDonald I.R. (edit.): Simulation of Liquids and Solids: Molecular Dynamics and Monte Carlo Methods in Statistical Mechanics, North-Holland, Amsterdam 1987, ISBN 0-444-87062-8.

Way of continuous check of knowledge in the course of semester

Discussion with students during the lessons

E-learning

No e-learinig available

Other requirements

Systematic individual off-classroom study is assumed.

Prerequisities

Subject has no prerequisities.

Co-requisities

Subject has no co-requisities.

Subject syllabus:

1. The most important applications of statistical methods in physics, particle ensembles 2. Atoms, molecules, force interactions, description of molecules, degrees of freedom, intermolecular interactions 3. Lattice, continuum, classical and quantum models 4. Molecular dynamics principles 5. Basic principles of Monte Carlo method 6. Classification of quantities, average values and their simulations 7. Pseudo-experiments, the choice of methods, boundary conditions, ensemble size 8. Basic methods for classical systems 9. Qunatum simulations 10. Software and hardware resources, freeware packages 11. Practical aspects of simulations, time analysis, error estimation 12. Practical computations oriented on simple problems using molecular dynamics amd Monte Carlo (MATLAB, QWALK, etc) 13. Introducyion to MATERIAL STUDIO software package

Conditions for subject completion

Full-time form (validity from: 2013/2014 Winter semester, validity until: 2015/2016 Summer semester)

Task name	Type of task	Max. number of points (act. for subtasks)	Min. number of points	Max. počet pokusů
Graded exercises evaluation	Graded credit	100	51	3

Mandatory attendence participation:

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Conditions for subject completion and attendance at the exercises within ISP:

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Occurrence in study plans

Academic year	Programme	Branch/spec.	Form	Study language	Tut. centre	Year	Type of duty
2015/2016	(N1701) Physics	(1702T001) Applied physics	P	Czech	Ostrava	2	Choice-compulsory	study plan
2014/2015	(N1701) Physics	(1702T001) Applied physics	P	Czech	Ostrava	2	Choice-compulsory	study plan
2013/2014	(N1701) Physics	(1702T001) Applied physics	P	Czech	Ostrava	2	Choice-compulsory	study plan

Occurrence in special blocks

Block name	Academic year	Form of study	Study language	Year	W	S	Type of block	Block owner

Assessment of instruction

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