Vývoj meziatomových potenciálů pro simulace ve velkém měřítku a materiálový design

• Thesis title in Czech: Vývoj meziatomových potenciálů pro simulace ve velkém měřítku a materiálový design
• Thesis title in English: Development of inter-atomic potentials for large scale simulations and material design
• Academic year of topic announcement: 2024/2025
• Thesis type: dissertation
• Department: Fyzikální ústav AV ČR, v.v.i. (32-FZUAV)
• Supervisor: Marek Paściak
• Advisors: Ing. Jiří Hlinka, Ph.D.

Guidelines

Bude specifikováno ve studijním plánu.

References

Bude specifikováno ve studijním plánu.

Preliminary scope of work

Viz anglický text.

Preliminary scope of work in English

Material engineering has been in recent years experiencing a methodological revolution in
the way that new materials are invented. The mundane laboratory work in which thousands of
compounds are prepared to be later tested for the optimal properties is being replaced with the
ever more extensive computational screening [1]. This shift has been enabled by a great
development of computer power, parallel calculations and theoretical material characterisation
methods based on quantum-mechanical approaches. With our project we want to push the
boundaries of that new scheme further and allow for computational material discoveries
within the class of partially disordered solid solutions. The necessary step is to allow for
calculations involving millions of atoms while preserving the predictive power of quantummechanical
(QM) methods. Your PhD project will facilitate this crucial step with a
development of QM-based classical potentials defining the way in which the atoms interact
and form solid state structures. In a nutshell, within this task fundamental aspects of
condensed matter physics meet the prospects of material design for better future.

[1] https://materialsproject.org/

Supposed knowledge:
Fundamentals of condensed matter physics, computer programming