Possibility of active modification of atomic and electronic structure of nanostructues and molecules by means of electronic excitations opens new horizons in Nano-electronics. Deeper understanding of non-adiabatic processes related to these effects requires new theoretical approaches. Objective of this work is to master and further development of current theoretical approaches of non-adiabatic simulations (e.g. Ehrefest dynamics or Minimal Surface Hopping methods) and an application of these methods on selected perspective molecular systems. Further development of computational code Fireball (www. Fireball-dft.org) will be a part of the PhD study.
References
Possibility of active modification of atomic and electronic structure of nanostructues and molecules by means of electronic excitations opens new horizons in Nano-electronics. Deeper understanding of non-adiabatic processes related to these effects requires new theoretical approaches. Objective of this work is to master and further development of current theoretical approaches of non-adiabatic simulations (e.g. Ehrefest dynamics or Minimal Surface Hopping methods) and an application of these methods on selected perspective molecular systems. Further development of computational code Fireball (www. Fireball-dft.org) will be a part of the PhD study.
Preliminary scope of work
Možnost aktivně měnit atomární a elektronovou strukturu nanostrutktur pomocí elektronové excitace otvírá nové možnosti v oblasti nano-elektroniky. Hlubší pochopení ne-adiabatických procesů spojených s těmito efekty vyžaduje nové postupy v oblasti teoretických simulací. Cílem práce je osvojení si a další vývoj současných teoretických metod v oblasti počítačových simulací neadiabatických procesů (numerické řešení časově závislé Schrodingerovy rovnice, Ehrenfestova dynamika, metoda Minimal Surface Hopping ) a jejich aplikaci na vybrané perspektivní molekulární systémy. Součástí doktorské práce by měl být, v rámci mezinárodní spolupráce, další rozvoj výpočetní ab initio metody Fireball (www.fireball-dft.org).
Preliminary scope of work in English
Possibility of active modification of atomic and electronic structure of nanostructues and molecules by means of electronic excitations opens new horizons in Nano-electronics. Deeper understanding of non-adiabatic processes related to these effects requires new theoretical approaches. Objective of this work is to master and further development of current theoretical approaches of non-adiabatic simulations (e.g. Ehrefest dynamics or Minimal Surface Hopping methods) and an application of these methods on selected perspective molecular systems. Further development of computational code Fireball (www. Fireball-dft.org) will be a part of the PhD study.
