Naslov
What Can We Learn by Comparing Surface Hopping Algorithms?

Autori
Tokić, Nina ; Piteša, Tomislav ; Sapunar, Marin ; Došlić, Nađa

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Computational Chemistry Day 2022 : Book of Abstracts / - Zagreb : Institut Ruđer Bošković, 2022, 26-26

ISBN
978-953-6076-94-9

Skup
Computational Chemistry Day 2022

Mjesto i datum
Zagreb, Hrvatska, 24.09.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
nonadiabatic dynamics ; surface hopping ; Landau-Zener algorithm ; excited states ; 4-N, N'-dimehylaminobenzonitrile

Sažetak
In order to study dynamics of the reactions that involve multiple excited electronic states, it is necessary to use methods beyond the Born- Oppenheimer approximation, i.e. nonadiabatic dynamics methods. Potential energy surfaces of multiple excited states are often complicated because there are many regions where they intersect or become very close in energy so the coupling between nuclear and electronic motion is not negligible. Many different quantum and mixed classical-quantum methods for simulating nonadiabatic processes have been developed. In this presentation the focus is on Landau-Zener surface hopping algorithm which could be very computationally effective since it does not require calculation of nonadiabatic coupling terms. This method is put to the test using well- studied model system and the obtained results are compared with the results given by other nonadiabatic methods.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA