Cardiff University | Prifysgol Caerdydd ORCA
Online Research @ Cardiff 
WelshClear Cookie - decide language by browser settings

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.

[img]
Preview
PDF - Accepted Post-Print Version
Available under License Creative Commons Attribution Non-commercial No Derivatives.

Download (710kB) | Preview
[img] PDF - Supplemental Material
Restricted to Repository staff only

Download (629kB)

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Status: Unpublished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: http://orca.cardiff.ac.uk/id/eprint/116310

Actions (repository staff only)

Edit Item Edit Item

Downloads

Downloads per month over past year

View more statistics