Računalniške simulacije v kvantni kemiji

diplomsko delo

Urša Konda (Author), Tomaž Urbič (Mentor)

Abstract

Reševanje nestacionarne Schrödingerjeve enačbe je zelo pomembno za razumevanje dinamike kvantnih sistemov. Ker smo z analitičnim naborom rešitev zelo omejeni, se moramo posluževati numeričnih metod. V diplomskem delu je predstavljen pristop z diferenčnimi metodami. Veliko se uporablja enostavna Crank-Nicolsonova metoda. Diplomsko delo predstavi, kaj so njene prednosti in kako se jo da še izboljšati. Predstavljeno metodo uporabim za raziskovanje gibanja Gaussovega valovnega paketa, ki opisuje neko lokalizirano stanje, v poljubnem potencialu.

Keywords

Schrödingerjeva enačba;Crank-Nicolsonova metoda;računalniške simulacije;enodimenzionalni problemi;dvodimenzionalni problemi;diplomska dela;

Data

Language:	Slovenian
Year of publishing:	2024
Typology:	2.11 - Undergraduate Thesis
Organization:	UL FKKT - Faculty of Chemistry and Chemical Technology
Publisher:	[U. Konda]
UDC:	544.18(043.2)
COBISS:	202819843
Views:	51
Downloads:	7
Average score:	0 (0 votes)
Metadata:

Other data

Secondary language:	English
Secondary title:	Computer simulations in quantum chemistry
Secondary abstract:	Solving the time-dependent Schrödinger equation is crucial for understanding the dynamics of quantum mechanical systems. Since the analytical solutions are very limited, it is necessary to use numerical methods. In the thesis the approach with finite difference methods is presented. Widely used is the simple Crank-Nicolson method. The thesis presents its advantages and how it can be further improved. I use the presented method to investigate the time evolution of a Gaussian wave packet that represents a localized state, in a given potential.
Secondary keywords:	Schrödinger equation;Crank-Nicolson method;computer simulations;Kvantna kemija;Univerzitetna in visokošolska dela;
Type (COBISS):	Bachelor thesis/paper
Study programme:	1000373
Embargo end date (OpenAIRE):	1970-01-01
Thesis comment:	Univ. v Ljubljani, Fak. za kemijo in kemijsko tehnologijo, UNI Kemija
Pages:	1 spletni vir (1 datoteka PDF (26 str.))
ID:	24518430