PhD conferral Robert Rüger



Aula, Vrije Universiteit Amsterdam

Approximations in Density Functional Based Excited State Calculations

Robert Rüger

Prof. L. Visscher and Prof. T. Heine

Amsterdam Institute for Molecules, Medicines and Systems


PhD conferral

Approximations in Density Functional Based Excited State Calculations

Robert_RugerUsing the laws of quantum mechanics to make predictions about the interaction of light and matter is notoriously difficult. This is because the mathematical form of the equations of quantum mechanics makes their solution more and more difficult the more particles are involved. In practice that means that expensive supercomputers that consume a lot of energy can take weeks to make these predictions; or even worse: that such calculations are so costly that they are practically impossible.

In his PhD research, Robert Rüger developed approximations within the framework of the time-dependent density functional theory that allow the prediction of optical properties of very large molecules on standard desktop computers. In his thesis, he also shows how these methods can be implemented efficiently in user-friendly software.