Improvement on Quasi-Variational Coupled Cluster(QVCC) method

Tang, Yiji 2018. Improvement on Quasi-Variational Coupled Cluster(QVCC) method. MPhil Thesis, Cardiff University. Item availability restricted.

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Abstract

The thesis starts from mathematically introducing the ab-initio theoretical chemistry, beginning with the energy and variation of a Slater determinant, then the Hartree-Fock and Coupled Cluster theory. In the second chapter the methodological background of the project is introduced, starting from the detailed description of Traditional Coupled Cluster method and the Variational Coupled Cluster one, then introducing the early methods developed by my group: Linked Pair Functional method, Orbital-Optimized Quasi-Variational Coupled Cluster method and possible improvement. The rest of the thesis gives the detail of my research that is improvement made to the current Quasi-Variational Coupled Cluster method.

Item Type:	Thesis (MPhil)
Date Type:	Submission
Status:	Unpublished
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Date of First Compliant Deposit:	30 October 2018
Last Modified:	30 Mar 2021 09:54
URI:	https://orca.cardiff.ac.uk/id/eprint/116310

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