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Development of local coupled cluster response methods for vertical Ionization Potentials

Wälz, Gero (2017) Development of local coupled cluster response methods for vertical Ionization Potentials. PhD, Universität Regensburg.

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Date of publication of this fulltext: 03 May 2017 13:54

Abstract (English)

The goal of this work was to implement an ab initio method for the calculation of ionization potentials (IPs) with good accuracy and cost effectiveness even for big-seized molecules. This was achieved within the linear response coupled cluster theory. The coupled cluster ansatz is very versatile, so far defining the gold standard, and has already been proven successful studying (particle ...

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Translation of the abstract (German)

Das Ziel dieser Arbeit war die Entwicklung einer ab-initio Methode zur Berechnung von Ionisierungspotentialen (IPs) mit guter Genauigkeit und geringem Rechenaufwand auch für größere Moleküle. Dies wurde durch Kombination der Coupled Cluster Theorie mit der linearen Responsetheorie errreicht. Der Coupled Cluster Ansatz ist sehr vielseitig und wurde schon erfolgreich angewandt, unter anderem bei ...

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Item type:Thesis of the University of Regensburg (PhD)
Date:3 May 2017
Referee:Prof. Dr. Martin Schütz
Date of exam:7 April 2017
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Keywords:lokale Korrelationsmethoden, Coupled Cluster, CC2, angeregte Zustände, Ionisierung, Radikal
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:35606
Owner only: item control page

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