Developments in molecular electronic structure

Eötvös Loránd Tudományegyetem

Hevesy György Kémia Doktori Iskola

Szabados Ágnes

kémiai tudományok

Although electronic structure is one of the most advanced branches of quantum simulation of matter, open questions are present. Our research takes a modellistic approach in addressing these questions, capitalizing on the concept of pairing of electrons and localization. Adopting the cost per performance viewpoint, the research aims at the development of relatively lower-cost computational tools (multireference perturbation theory and coupled-cluster methods, relying on spin-polarized and spin-projected pair-function based reference) exhibiting performance that is on par with higher-cost methods, thereby opening.

1 fő

2026-05-31

English

solid background in quantum mechanics and theoretical chemistry; experience in working with second quantized formalism and computer programming is advantageous