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Quantum Dynamics Simulations Using the Standard Matching Pursuit Gaussian Wavepacket Method: Practical Considerations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. (Theoretical Chemistry)
2014 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

In any quantum dynamics method that approximates wave functions as a linearly combined basis set, non-orthogonality can be is a problem. It has been proven in previous studies that, by using the most standard form of Matching Pursuit in combination with a Gaussian wave packet ansatz, exact quantum-mechanical correspondence can be obtained for particle tunneling in one and two dimensions. This study is an attempt to prove that this approach can be generally applicable to systems of arbitrary dimension propagating with an an-harmonic potential, and that adaptive initial state sampling can be used to make the method even more computationally efficient.

Place, publisher, year, edition, pages
2014. , 41 p.
Series
UPKEM E, 19
Keyword [en]
GSMP, wave packet, wavepacket, matching pursuit, quantum dynamics, TIDSE
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-228505OAI: oai:DiVA.org:uu-228505DiVA: diva2:734234
Subject / course
Chemistry
Educational program
Master Programme in Chemistry
Presentation
2014-02-05, 64119, Ångströmlaboratoriet, Lägerhyddsvägen 1, 751 20, Uppsala, 15:27 (English)
Supervisors
Examiners
Available from: 2014-08-05 Created: 2014-07-15 Last updated: 2014-08-05Bibliographically approved

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