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A fragment-based embedded approach for periodic systems and enhanced weak-pair treatment of molecular LCCSD, both based on direct-local-ring-CCD

Masur, Oliver (2016) A fragment-based embedded approach for periodic systems and enhanced weak-pair treatment of molecular LCCSD, both based on direct-local-ring-CCD. PhD, Universität Regensburg.

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Date of publication of this fulltext: 07 Oct 2016 08:53

Abstract (English)

In the course of this work a new and enhanced weak pair treatment for local coupled cluster (LCC) methods and a fragment-based embedded approach for periodic systems, both based on approximate coupled cluster models, are presented. To avoid the high cost of a full CCSD calculation, CCSD calculations with a local pair approximation are usually employed. There the strong pairs are treated at the ...

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Translation of the abstract (German)

Im Zuge dieser Arbeit wurde ein neues verbessertes Verfahren für schwache Paare bei lokalen CC-Methoden und ein Fragment basierter Einbettungs-Ansatz für periodische Systeme vorgestellt, beide basieren auf approximierten Coupled Cluster Modellen. Um die hohen Kosten einer vollständigen CCSD Rechnung zu vermeiden werden normalerweise lokale Näherungen herangezogen. Die interorbitalen Paare werden ...

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Item type:Thesis of the University of Regensburg (PhD)
Date:7 October 2016
Referee:Dr. Denis Usvyat
Date of exam:26 August 2016
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry
Keywords:Coupled Cluster, periodic Systems, direct-local-ring CCD, embedded approach, weak-pair treatment
Dewey Decimal Classification:000 Computer science, information & general works > 004 Computer science
500 Science > 500 Natural sciences & mathematics
500 Science > 530 Physics
500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Yes
Item ID:34678
Owner only: item control page

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