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Eintrag in der Universitätsbibliographie der TU Chemnitz

Volltext zugänglich unter
URN: urn:nbn:de:bsz:ch1-qucosa2-721744


Fiedler, Benjamin
Spange, Stefan (Prof. Dr.) ; Friedrich, Joachim (Dr.) (Gutachter)

The Incremental Scheme - From Method Development to Applications in Chemistry

Die Inkrementenmethode - Von der Methodenentwicklung zu Anwendungen in der Chemie


Kurzfassung in englisch

In this thesis, several development steps for the incremental method are presented. At first, the extension of the incremental scheme to other quantities than the energy is advanced in terms of molecular dipole moments. In this context, a revised error correction as well as the template localization for the treatment of aromatic systems are introduced. As a second enhancement, a new implementation of the template localization ensures a higher stability of this algorithm step and, thus, of the incremental scheme. Finally, pair natural orbitals (PNOs) are utilized in the incremental method with the aim of an increased efficiency. The PNO approach is re-assessed in context of the incremental expansion leading to both small incremental and PNO local errors for reaction, intermolecular interaction and cluster binding energies. The higher efficiency due to the twofold reduction of the computational efforts by the PNO and the incremental approaches is demonstrated for molecular clusters. Additionally, the complete basis set (CBS) limit is targetted by using the efficient MP2-based focal-point approach to the incremental scheme (with and without PNOs).
Finally, based on these improvements of the performance, the PNO-based incremental scheme is applied to support a computational study regarding the modelling of the reaction mechanism for the base-catalyzed twin polymerization.

Universität: Technische Universität Chemnitz
Institut: Forschung Prof. Spange
Fakultät: Fakultät für Naturwissenschaften
Dokumentart: Dissertation
Betreuer: Spange, Stefan (Prof. Dr.) ; Friedrich, Joachim (Dr.)
URL/URN: https://nbn-resolving.org/urn:nbn:de:bsz:ch1-qucosa2-721744
SWD-Schlagwörter: Chemie , Quantenchemie , Ab-initio-Rechnung , Coupled Cluster , Programmierung , Modellierung
Freie Schlagwörter (Deutsch): ab-initio-Methoden , Coupled Cluster , Lokale Korrelationsmethoden , Inkrementenmethode , molekulares Dipolmoment , Templat-Lokalisierung , Focal-Point-Ansatz , PNOs , Benchmarkstudie , Basen-katalysierte Zwillingspolymerisation , Reaktionsmechanismus
Freie Schlagwörter (Englisch): ab-initio methods , coupled cluster , local correlation methods , incremental scheme , molecular dipole moment , template localization , focal-point approach , pair natural orbitals , benchmark study , base-catalyzed twin polymerization , reaction mechanism
DDC-Sachgruppe: Chemie, Physikalische Chemie
Sprache: englisch
Tag der mündlichen Prüfung 28.08.2020

 

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