Specialised subject 2. Basics of ab initio methods of computer materials modelling Field of study: Materials Science and Engineering
Programme code: 08-S2MA12.2015

Module name: Specialised subject 2. Basics of ab initio methods of computer materials modelling
Module code: IM2A_PS2_PMA
Programme code: 08-S2MA12.2015
Semester:
  • winter semester 2017/2018
  • winter semester 2016/2017
Language of instruction: Polish
Form of verification: exam
ECTS credits: 4
Description:
The module Basics of ab initio methods of computer materials modelling shall enable students learning modern quantum methods used in theoretical modelling of atomically ordered and disordered materials. Owing to that students will be prepared to use the software, available in research laboratories, for electron structure computations and thermodynamic modelling of new materials as well as to use the results to determine physical and chemical properties of materials studied and designed.
Prerequisites:
It is required to achieve effects of education of the modules: solid state physics, chemistry, crystallography, materials testing methods and the IM2A_KMSM, IM2A_SIECI module.
Key reading:
1. R. F. Nalewajski, Podstawy i metody chemii kwantowej, PWN 2001. 2. J. Deniszczyk, Struktura elektronowa, właściwości magnetyczne i parametry struktury nadsubtelnej wybranych międzymetalicznych związków żelaza o strukturze typu B2, DO3 i L21, Wyd. UŚl, Katowice 2005 3. R. M. Martin, Electronic Structure. Basic theory and Practical Methods, Cambridge University Press, Cambridge, 2004 4. D.J. Singh, Planewaves, pseudopotentials and the LAPW-method, Kluwer Academic Pub-lishing, 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 about quantum basics of modern ab inito methods of engineering materials theoretical modelling. Knowledge and understanding of principles of approximations selection for an exchange-correlation potential and modelling methods for a crystalline potential and one-electron wave functions used in modern quantum methods of ab initio computations. Knowledge and understanding of differences between full-electron and pseudo-potential methods of quantum modelling of ordered materials properties. [IM2A_PS2_PMA_1]
 IM2A_W01 [5/5]
Knowledge on an extended level of at least two dedicated software packages used for quantum computations of microscopic and macroscopic properties of engineering materials. Knowledge about ab initio modelling methods of atomically disordered materials. [IM2A_PS2_PMA_2]
 IM2A_W01 [5/5]
The skill of understandable presentation of theoretical basics of modern quantum methods of ab initio computations used in materials modelling. The skill of understandable discussion of limitations of learned methods and of explaining issues related to approximations used in those methods. [IM2A_PS2_PMA_3]
 IM2A_U02 [2/5] IM2A_U07 [5/5] IM2A_U09 [5/5]
The skill to select a proper method of ab initio computations to perform modelling to achieve a specified objective of engineering materials testing, practical implementation of those computations and an in-depth analysis of computation results. The skill to implement ab initio modelling for atomically disordered materials. [IM2A_PS2_PMA_4]
 IM2A_U07 [5/5]
Development of responsibility for a reliable implementation of a computational project. Deepening the skill of team work and understanding the necessity of systematic work on projects, which are long-term in nature. Preparation for an active participation in team implementation of the project. [IM2A_PS2_PMA_5]
 IM2A_K03 [3/5]
Type Description Codes of the learning outcomes of the module to which assessment is related
Written examination [IM2A_PS2_PMA_w_1]
Verification of the knowledge based on the lectures content, recommended literature and attended classes.
 IM2A_PS2_PMA_1 IM2A_PS2_PMA_2 IM2A_PS2_PMA_3 IM2A_PS2_PMA_4 IM2A_PS2_PMA_5
Test [IM2A_PS2_PMA_w_3]
Assessment of mastering the basic knowledge necessary for individual performance of quantum computations of engineering materials.
 IM2A_PS2_PMA_1 IM2A_PS2_PMA_2 IM2A_PS2_PMA_3 IM2A_PS2_PMA_4 IM2A_PS2_PMA_5
Report [IM2A_PS2_PMA_w_4]
Assessment of the skill to understand results of computations and to connect them with engineering materials properties by a correct formulation of conclusions.
 IM2A_PS2_PMA_1 IM2A_PS2_PMA_2 IM2A_PS2_PMA_3 IM2A_PS2_PMA_4 IM2A_PS2_PMA_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
lecture [IM2A_PS2_PMA_fs_1]
The lecture shall enable learning the quantum basics, used approximations and the applications scope as well as limitations of modern ab inito methods used for materials modelling. The lecture is delivered with the use of multimedia and demonstrations using WIEN2k and VASP packages.
 30
The work with the recommended literature comprising independent acquisition of knowledge related to basic issues.
 25 Written examination [IM2A_PS2_PMA_w_1]
laboratory classes [IM2A_PS2_PMA_fs_3]
Application of the acquired theoretical knowledge to practical computations of engineering materials structure and microscopic and macroscopic properties. Exercises are performed by students individually/in teams with the use of teaching and research laboratories equipment.
 30
Preparation of theoretical basics and issues related to the topic of performed exercise as well as preparation of the necessary data. Independent/team preparation of the theoretical introduction and presentation of exercise results.
40 Test [IM2A_PS2_PMA_w_3] Report [IM2A_PS2_PMA_w_4]
Attachments
Module description (PDF)
Information concerning module syllabuses might be changed during studies.
Syllabuses (USOSweb)
Semester Module Language of instruction
(no information given)