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master's thesis
Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici
Zagreb: University of Zagreb, Faculty of Science, 2021. urn:nbn:hr:217:489930
Tokić, Nina
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Tokić, N. (2021). Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici (Master's thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:489930

Tokić, Nina. "Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici." Master's thesis, University of Zagreb, Faculty of Science, 2021. https://urn.nsk.hr/urn:nbn:hr:217:489930

Tokić, Nina. "Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici." Master's thesis, University of Zagreb, Faculty of Science, 2021. https://urn.nsk.hr/urn:nbn:hr:217:489930

Tokić, N. (2021). 'Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici', Master's thesis, University of Zagreb, Faculty of Science, accessed 22 November 2024, https://urn.nsk.hr/urn:nbn:hr:217:489930

Tokić N. Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici [Master's thesis]. Zagreb: University of Zagreb, Faculty of Science; 2021 [cited 2024 November 22] Available at: https://urn.nsk.hr/urn:nbn:hr:217:489930

N. Tokić, "Usporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici", Master's thesis, University of Zagreb, Faculty of Science, Zagreb, 2021. Available at: https://urn.nsk.hr/urn:nbn:hr:217:489930

Metadata
TitleUsporedba algoritama za preskakanje ploha u neadijabatskoj molekularnoj dinamici
Title (english)Comparison of surface hopping algorithms in nonadiabatic molecular dynamics
AuthorNina Tokić
MentorNađa Došlić (mentor)
Committee memberTomica Hrenar (predsjednik povjerenstva)
Committee memberNađa Došlić (član povjerenstva)
Committee memberIvan Kodrin (član povjerenstva)
Committee memberIva Juranović Cindrić (član povjerenstva)
Committee memberGordan Horvat (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2021-10-12, 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
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:217:489930
Study programmeTitle: 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 resourceText
File originBorn digital
Access conditionsOpen access
Embargo expiration date: 2023-10-12
Terms of useLicence In copyright icon
Created on2021-10-25 12:44:44