9360-0240/01 – Material design using HPC resources (DN)

Gurantor departmentCNT - Nanotechnology CentreCredits10
Subject guarantorIng. Dominik Legut, Ph.D.Subject version guarantorIng. Dominik Legut, Ph.D.
Study levelpostgraduateRequirementChoice-compulsory type B
YearSemesterwinter + summer
Study languageCzech
Year of introduction2020/2021Year of cancellation
Intended for the facultiesFMT, USP, HGFIntended for study typesDoctoral
Instruction secured by
LoginNameTuitorTeacher giving lectures
ARA0013 Sergiu Arapan, Ph.D.
KAD0165 Andrzej Piotr Kadzielawa, Ph.D.
LEG0015 Ing. Dominik Legut, Ph.D.
NIE0061 Pablo Nieves Cordones, PhD.
Extent of instruction for forms of study
Form of studyWay of compl.Extent
Full-time Examination 20+0
Part-time Examination 20+0

Subject aims expressed by acquired skills and competences

The aim of the subject is to gain knowledge to manipulate and process enormous data generated by any code of material design at HPC supercomputers of IT4Innovations (GBi, TBi) and to handle quantum-mechanical calculations as well as molecular dynamics suitable for finite pressures and temperatures, i.e. a multiscale approach, from nano to macro world. Such knowledge enables to design materials with required properties.

Teaching methods

Lectures
Individual consultations
Project work

Summary

The aim of the subject is to gain knowledge to manipulate and process enormous data generated by any code of material design at HPC supercomputers of IT4Innovations (GBi, TBi) and to handle quantum-mechanical calculations as well as molecular dynamics suitable for finite pressures and temperatures, i.e. a multiscale approach, from nano to macro world. Such knowledge enables to design materials with required properties.

Compulsory literature:

MAHAN, G. D., Many-Particle Physics, Springer, 2000, ISBN 978-1-4757-5714-9 MARTIN, R. M., Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, 2004, ISBN-13: 978-0521782852 ASCROFT N. W. and N. D. Mermin, Solid State Physics, Cengage Learning, 1976, ISBN-13: 978-0030839931 KAXIRAS, Efthimios. Atomic and electronic structure of solids. New York: Cambridge University Press, 2003. ISBN 978-0521523394

Recommended literature:

CHAIKIN, P. M. and T. C. LUBENSKY. Principles of condensed matter physics. Cambridge [u.a.]: Cambridge Univ. Press, 2007. ISBN 9780521794503 SINGLETON, J., Band Theory and Electronic Properties of Solids, Oxford Master Series in Physics, 2001, ISBN-10: 0198505914 BLUNDELL, Stephen. Magnetism in condensed matter. Oxford: Oxford University Press, 2001. Oxford master series in condensed matter physics. ISBN 9780198505914 GRIMVALL, Göran. Thermophysical properties of materials. Enl. and rev. ed. New York:Elsevier, 1999. ISBN 0444827943

Way of continuous check of knowledge in the course of semester

Exam and successful finishing given project.

E-learning

Other requirements

The successful finish of the given project

Prerequisities

Subject has no prerequisities.

Co-requisities

Subject has no co-requisities.

Subject syllabus:

In first part the manipulation and processing of large data generated by codes running at HPC infrastructure (supercompuers) by regress expressions, sed , awk and perl scripting and languages is introduced. Next, the implementation of the finite temperatures for the thermal and thermodynamic properties, spin-wave for magnetic excitations for the quantum-mechanical calculations are envisaged. For the treatment of disordered materials the knowledge of technique like SQS, CPA, cluster expansion is gained. At last the construction and parametrization of the ineratomic pseudopotentials for the molecular dynamics in order to treat macroscale as well as larger timescales is introduced.

Conditions for subject completion

Part-time form (validity from: 2020/2021 Winter semester)
Task nameType of taskMax. number of points
(act. for subtasks)
Min. number of points
Examination Examination  
Mandatory attendence parzicipation:

Show history

Occurrence in study plans

Academic yearProgrammeField of studySpec.ZaměřeníFormStudy language Tut. centreYearWSType of duty
2021/2022 (P0719D270002) Nanotechnology P Czech Ostrava Choice-compulsory type B study plan
2021/2022 (P0719D270002) Nanotechnology K Czech Ostrava Choice-compulsory type B study plan
2020/2021 (P0719D270002) Nanotechnology K Czech Ostrava Choice-compulsory type B study plan
2020/2021 (P0719D270002) Nanotechnology P Czech Ostrava Choice-compulsory type B study plan

Occurrence in special blocks

Block nameAcademic yearForm of studyStudy language YearWSType of blockBlock owner