Specialised subject 2. Basics of ab initio methods of computer materials modelling Field of study: Materials Science and Engineering
Programme code: W4-S2MAI19.2025

Module name: Specialised subject 2. Basics of ab initio methods of computer materials modelling
Module code: IM2A_PS2_PMA
Programme code: W4-S2MAI19.2025
Semester: winter semester 2026/2027
Language of instruction: Polish
Form of verification: exam
ECTS credits: 4
Purpose and description of the content of education:
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.
List of modules that must be completed before starting this module (if necessary): not applicable
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 contemporary ab initio quantum theoretical modeling methods for engineering materials. Knowledge and understanding of the principles of selecting approximations for the exchange-correlation potential, methods of modeling crystal potential, and the differences between all-electron and pseudopotential quantum modeling methods for the properties of ordered materials. [IM2A_PS2_PMA_1]
 IM2A_W01 [3/5] IM2A_W02 [3/5] IM2A_W09 [3/5]
Advanced knowledge of at least one software package for quantum calculations of microscopic and macroscopic properties of engineering materials. Knowledge of ab initio modeling methods for atomically disordered materials. [IM2A_PS2_PMA_2]
 IM2A_W01 [3/5]
Ability to clearly present the theoretical foundations of modern ab initio quantum computation methods and their limitations when used in materials modeling. [IM2A_PS2_PMA_3]
 IM2A_U07 [3/5] IM2A_U08 [3/5]
The ability to select the appropriate ab initio calculation method for modeling to achieve a specific research goal for engineering materials (including atomically disordered ones), to practically implement these calculations and to thoroughly analyze the calculation results. [IM2A_PS2_PMA_4]
 IM2A_U03 [3/5]
Developing responsibility for the reliable implementation of a computational project. Deepening teamwork skills and understanding the need for systematic project work. Preparing for active participation in team project implementation. [IM2A_PS2_PMA_5]
 IM2A_U09 [3/5] IM2A_K03 [3/5]
Form of teaching Number of hours Methods of conducting classes Assessment of the learning outcomes Learning outcomes
lecture [IM2A_PS2_PMA_fs_1] 30 Formal lecture/ course-related lecture [a01] 
Problem-based lecture [b01] 
Screen presentation [c07]  		exam IM2A_PS2_PMA_1 IM2A_PS2_PMA_2 IM2A_PS2_PMA_3 IM2A_PS2_PMA_4 IM2A_PS2_PMA_5
laboratory classes [IM2A_PS2_PMA_fs_2] 30 Explanation/clarification [a05] 
Working with a computer [d01] 
Working with a programmed textbook [d02] 
Self-education [f01] 
Individual work with a text [f02] 
Conceptual work [f03]  		course work IM2A_PS2_PMA_1 IM2A_PS2_PMA_2 IM2A_PS2_PMA_3 IM2A_PS2_PMA_4 IM2A_PS2_PMA_5
The student's work, apart from participation in classes, includes in particular:
Name Category Description
Search for materials and review activities necessary for class participation [a01] Preparation for classes
reviewing literature, documentation, tools and materials as well as the specifics of the syllabus and the range of activities indicated in it as required for full participation in classes
Literature reading / analysis of source materials [a02] Preparation for classes
reading the literature indicated in the syllabus; reviewing, organizing, analyzing and selecting source materials to be used in class
Developing practical skills [a03] Preparation for classes
activities involving the repetition, refinement and consolidation of practical skills, including those developed during previous classes or new skills necessary for the implementation of subsequent elements of the curriculum (as preparation for class participation)
Determining the stages of task implementation contributing to the verification of learning outcomes [c01] Preparation for verification of learning outcomes
devising a task implementation strategy embracing the division of content, the range of activities, implementation time and/or the method(s) of obtaining the necessary materials and tools, etc.
Implementation of an individual or group assignment necessary for course/phase/examination completion [c03] Preparation for verification of learning outcomes
a set of activities aimed at performing an assigned task, to be executed out of class, as an obligatory phase/element of the verification of the learning outcomes assigned to the course
Analysis of the corrective feedback provided by the academic teacher on the results of the verification of learning outcomes [d01] Consulting the results of the verification of learning outcomes
reading through the academic teacher’s comments, assessments and opinions on the implementation of the task aimed at checking the level of the achieved learning outcomes
Development of a corrective action plan as well as supplementary/corrective tasks [d02] Consulting the results of the verification of learning outcomes
reviewing and selecting tasks and activities enabling the elimination of errors indicated by the academic teacher, their verification or correction resulting in completing the task with at least the minimum passing grade
Attachments
Module description (PDF)
Information concerning module syllabuses might be changed during studies.
Syllabuses (USOSweb)
Semester Module Language of instruction
(no information given)