717-3744/01 – Introduction to molecular simulations (UMS)
Gurantor department | Department 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 | 2016/2017 | Year of cancellation | 2017/2018 |
Intended for the faculties | HGF, USP | Intended for study types | Follow-up Master |
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:
Recommended literature:
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
Occurrence in study plans
Occurrence in special blocks
Assessment of instruction
Předmět neobsahuje žádné hodnocení.