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Računalniške simulacije v kvantni kemiji
ID Konda, Urša (Author), ID Urbič, Tomaž (Mentor) More about this mentor... This link opens in a new window

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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.

Language:Slovenian
Keywords:Schrödingerjeva enačba, Crank-Nicolsonova metoda, računalniške simulacije
Work type:Bachelor thesis/paper
Typology:2.11 - Undergraduate Thesis
Organization:FKKT - Faculty of Chemistry and Chemical Technology
Year:2024
PID:20.500.12556/RUL-159220 This link opens in a new window
COBISS.SI-ID:202819843 This link opens in a new window
Publication date in RUL:04.07.2024
Views:199
Downloads:25
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Secondary language

Language:English
Title:Computer simulations in quantum chemistry
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.

Keywords:Schrödinger equation, Crank-Nicolson method, computer simulations

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