Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici

master's thesis

• Title (english): Comparison of surface hopping algorithms in nonadiabatic molecular dynamics
• Author: Nina Tokić
• Mentor: Nađa Došlić (mentor)
• Committee member: Tomica Hrenar (predsjednik povjerenstva)
• Committee member: Nađa Došlić (član povjerenstva)
• Committee member: Ivan Kodrin (član povjerenstva)
• Committee member: Iva Juranović Cindrić (član povjerenstva)
• Committee member: Gordan Horvat (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2021-10-12, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Chemistry

Abstract

Born-Oppenheimerova aproksimacija znatno olakšava rješavanje elektronske strukture
molekula jer se gibanje jezgara i elektrona promatra odvojeno. No, ta aproksimacija prestaje
biti valjana u slučajevima kad se dvije plohe potencijalne energije približavaju jer su članovi
koji opisuju spregu elektronskog i nuklearnog gibanja velikog iznosa i ne mogu se zanemariti.
Zbog toga je potrebno koristiti neadijabatsku molekularnu dinamiku kako bi se ispravno
simulirala dinamika takvih sustava. U tu svrhu razvijene su razne kvantne i klasično-kvantne
mješovite metode, od kojih će neke u ovome radu biti protumačene i međusobno uspoređene.
Cilj ovog diplomskog rada bio je testirati Landau-Zenerov algoritam na primjeru molekule 4-
N,N'-dimetilaminobenzonitril te usporediti s rezultatima dobivenim korištenjem Tullyjeve
metode preskakanja ploha, korigirane Tullyjeve metode te ab initio metodom višestrukog
stvaranja. Kako bi simulacija neadijabatske dinamike molekule bila moguća potrebno je
isprogramirati sučelje između programa za elektronsku strukturu i programa za neadijabatsku
dinamiku.

Abstract (english)

In order to study dynamics of reactions that involve multiple excited electronic states it is
necessary to use nonadiabatic dynamics methods, i. e. methods beyond the BornOppenheimer approximation. Potential energy surfaces of multiple excited states can be very
complicated because they often intersect or come close in energy so nonadiabatic effects are
not negligible. There have been developed many different quantum and mixed classicalquantum methods for simulating nonadiabatic processes. The main goal of this thesis is to test
the Landau-Zener surface hopping algorithm using the molecule 4-N,N'-
dimethylaminobenzonitrile as a model system and then compare the calculated results to the
results given by Tully surface hopping, decoherence-corrected Tully surface hopping and ab
initio multiple spawning methods. Therefore, the interface between electronic structure
program and nonadiabatic dynamics program needs to be programmed.

• Keywords: 4-N; N'-dimetilaminobenzonitril; neadijabatska dinamika; pobuđena stanja
• Keywords (english): 4-N; N'-dimethylaminobenzonitrile; excited states; nonadiabatic dynamics
• Language: croatian
• URN:NBN: urn:nbn:hr:217:489930
• Study programme: Title: Graduate university studies in chemistry; specializations in: Research programme; Course: Research programme; Study programme type: university; Study level: graduate; Academic / professional title: magistar/magistra kemije (magistar/magistra kemije)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access; Embargo expiration date: 2023-10-12
• Created on: 2021-10-25 12:44:44