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Excitation energies and properties of large molecules from ab-initio calculations

Kats, Danylo (2010) Excitation energies and properties of large molecules from ab-initio calculations. PhD, Universität Regensburg.

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Date of publication of this fulltext: 11 Jun 2010 09:50

Abstract (English)

New local approaches for calculating energies and first-order properties of electronically excited states in extended molecular systems are presented. They are based on the CC2 model using Coupled Cluster linear-response theory and local approximations for the wave functions. In the proposed methods the singles excitations are treated non-locally and local restrictions are imposed on doubles ...


Translation of the abstract (German)

Es werden neue lokalen ab-initio Methoden für die Berechnung von Energien und Eigenschaften elektronisch angeregter Zustände in ausgedehnten molekularen Systemen dargestellt. Die neuen Methoden basieren auf dem CC2 Modell unter Verwendung von Coupled Cluster Linear-Response Theorie und lokalen Näherungen für die Wellenfunktionen. Die lokalen Einschränkungen werden nur auf die Doubles Amplituden ...


Export bibliographical data

Item type:Thesis of the University of Regensburg (PhD)
Date:11 June 2010
Referee:Prof. Dr. Martin Schütz and Dr. Tatiana Korona
Date of exam:18 March 2010
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Keywords:Lokale Korrelationsmethoden, Coupled Cluster, CC2, Anregungsenergien, angeregte Zustände
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:15056
Owner only: item control page


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