Computer Simulations Field of study: Physics
Programme code: W4-S2FZA22.2.2021

Module name: Computer Simulations
Module code: W4-2F-12-17
Programme code: W4-S2FZA22.2.2021
Semester: summer semester 2021/2022
Language of instruction: English
Form of verification: course work
ECTS credits: 3
Description:
Laboratory classes conducted in the form of workshops during which students will learn about the following issues: - Inter-atomic interactions. - Initial configuration, elimination of total momentum of the system, reduced units, control parameters in the stage of equilibration of the system - Periodic boundary conditions, convention of the nearest images, spherical truncation. – Newton equations of motion for atomic systems, methods of solving differential equations, forces and shifted potential. - Simple thermodynamic averages (energy, temperature, pressure). - Structural properties (binary distribution function, static structure factor), long-range corrections of potential energy and pressure. - Time correlation functions, correlation times and transport coefficients. - Molecular dynamics for various statistical groups. Students receive a description (in electronic form) of issues related to the content of the classes, which are discussed during the classes. The acquired knowledge is used to develop a computer program to simulate the molecular dynamics of the atomic system.
Prerequisites:
Elementary knowledge of classical and statistical mechanics, knowledge of programming languages (eg Fortran, C / C ++)
Key reading:
(no information given)
Learning outcome of the module Codes of the learning outcomes of the programme to which the learning outcome of the module is related [level of competence: scale 1-5]
Has a basic knowledge of molecular dynamics simulation [2F_17_1]
 KF_W07 [5/5]
He knows the structure, principle of operation and the scope of application of molecular dynamics simulation programs. [2F_17_2]
 KF_W07 [4/5]
Can identify the advantages and limitations of the molecular dynamics simulation method. [2F_17_3]
 KF_W04 [4/5]
Can write implementations of selected procedures and functions used in simulation of molecular dynamics [2F_17_4]
 KF_U02 [4/5]
Is able to independently prepare the study results. [2F_17_5]
 KF_U11 [4/5]
Type Description Codes of the learning outcomes of the module to which assessment is related
Running atomic simulation programs [2F_17_w_1]
The basis for passing the laboratory classes is the knowledge of the molecular dynamics simulation method and launching a simulation program for the system of atoms
 2F_17_1 2F_17_2 2F_17_3 2F_17_4 2F_17_5
activity in class [2F_17_w_2]
An additional factor in the final evaluation of the laboratory classes is being active and independent in the process of developing computer programs.
 2F_17_4 2F_17_5
Form of teaching Student's own work Assessment of the learning outcomes
Type Description (including teaching methods) Number of hours Description Number of hours
laboratory classes [2F_17_fs_1]
Classes conducted in the form of workshops: theoretical discussion of molecular dynamics simulation with practical application to the system of atoms.
 30
supplementary reading, work with the textbook
 30 Running atomic simulation programs [2F_17_w_1] activity in class [2F_17_w_2]
Attachments
Module description (PDF)
Information concerning module syllabuses might be changed during studies.
Syllabuses (USOSweb)
Semester Module Language of instruction
(no information given)