Monographic lecture 1. Advanced numerical methods in materials modelling Field of study: Materials Science and Engineering
Programme code: 08-S2MAL16.2017

Module name: Monographic lecture 1. Advanced numerical methods in materials modelling
Module code: IM2A_WM1_MMM
Programme code: 08-S2MAL16.2017
Semester: winter semester 2018/2019
Language of instruction: Polish
Form of verification: course work
ECTS credits: 2
Description:
The module Advanced numerical methods in materials modelling shall enable students learning issues of using a classical molecular dynamics method in simulations of physical phenomena and processes. Owing to learning specialised numerical methods used in LAMMPS and AtomEye software students shall understand benefits and limitations of a classical molecular dynamics method in testing properties and designing new materials. The accomplishment of the above objective will require learning a number of issues from the field of numerical methods used in computer simulations by the molecular mechanics method, such as: Verlet algorithms, Berendesen algorithm for temperature and pressure control of the simulated physical system, slip vector method or computation of internal stresses field used during the analysis of simulation results.
Prerequisites:
The knowledge of issues from the field of mathematics, physics, programming languages and numerical methods is required.
Key reading:
1. N.W. Ashcroft, N.D. Mermin, Fizyka ciała stałego, PWN, W-wa, 1986 2. D. Heermann, Computer simulations method in theoretical physics, Springer-Verlag, Berlin, 1990. 3. J.M. Thijssen, Computational physics, Cambridge Unversity Press, 2007. 4. D.J. Singh, Planewaves, pseudopotentials and the LAPW-method, Kluwer Academic Publishing, Boston, 1994
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]
Knowledge of numerical methods used in materials modelling based on a classical molecular dynamics. [IM2A_WM1_MMM_1]
 IM2A_W01 [3/5]
Knowledge of selected numerical methods used to analyse simulation results. [IM2A_WM1_MMM_2]
 IM2A_W02 [2/5]
The skill to use computational capabilities of LAMMPS software and AtomEye software to visualise simulation results. [IM2A_WM1_MMM_3]
 IM2A_U01 [3/5]
Type Description Codes of the learning outcomes of the module to which assessment is related
Written test [IM2A_WM1_MMM_w_1]
Verification of knowledge based on the lectures content and recommended literature.
 IM2A_WM1_MMM_1 IM2A_WM1_MMM_2 IM2A_WM1_MMM_3
Form of teaching Student's own work Assessment of the learning outcomes
Type Description (including teaching methods) Number of hours Description Number of hours
lecture [IM2A_WM1_MMM_fs_1]
The lecture shall enable understanding a classical molecular dynamics method. The lecture is delivered with the use of multimedia based on a recommended set of handbooks.
 30
The work with the recommended literature comprising independent acquisition of knowledge related to issues presented during the lectures.
 35 Written test [IM2A_WM1_MMM_w_1]
Attachments
Module description (PDF)
Information concerning module syllabuses might be changed during studies.
Syllabuses (USOSweb)
Semester Module Language of instruction
(no information given)