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Algorithm for solving the eigenvalue reponse equation to obtain excitation energies
Linköping University, Department of Physics, Chemistry and Biology. (Fysik)
2016 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

Light-matter interactions lead to a variety of interesting phenomena, for example photosynthesis which is a process fundamental to life on earth. There exists many different spectroscopic methods to measure light-matter interactions, for example UV/Vis spectroscopy, that can provide information about electronically excited states. However, numerical methods and theory are important to model and gain understanding of these experiments. Quantum chemistry provides that understanding, giving the possibility to numerically calculate molecular properties like excitation energies. The aim of this thesis was to implement a reduced-space algorithm in Dalton, to solve an eigenvalue equation obtained by response theory, for the calculation of excitation energies of molecular systems. There already was a similar algorithm in Dalton, that was able to perform these calculations. However, in a different module of Dalton used mainly for complex response theory, an algorithm to obtain eigenvalues was missing. The new implementation was similar to the existing one, except for the division of the reduced space into even and odd parts used in the complex response module. The thesis starts with a quick introduction of light-matter interactions and proceeds with a description of many-body theory, including numerical methods used in that field. In the end of the theoretical part, the eigenvalue equation, used to calculate excitation energies, is derived. In the following section, the reduced-space algorithm is described. In the end of the thesis, numerical results obtained with the algorithm are presented, including a small basis set and method study. The comparison with the existing implementation of the similar algorithm verified the successful implementation of the algorithm presented in this thesis.

Place, publisher, year, edition, pages
2016. , 44 p.
Keyword [en]
Excitation energies, algorithm, response theory, basis sets, HF, DFT
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-127535ISRN: LITH-IFM-A-EX-16/3145-SEOAI: diva2:925728
Subject / course
2016-03-10, 15:00 (English)
Available from: 2016-10-12 Created: 2016-05-03 Last updated: 2016-10-12Bibliographically approved

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Burdakova, Daria
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