Teitl: New Computational Methods for Molecular Electronic Structure

Engineering and Physical Sciences Research Council

Prif Ymchwiliwr

Knowles, Peter

Manylion y Prosiect
Dyddiad dechrau: 01.10.2013
Dyddiad gorffen: 30.09.2016

The Quasi-variational Coupled Cluster (QVCC) method (http://dx.doi.org/10.1063/1.3680560) will be extended to enable open-shell molecules to be treated, and an efficient computer code that implements this theory will be written. The method will then be deployed on a number of instances of breaking single and multiple covalent
bonds, in order to evaluate its effectiveness.
Subsequent phases of the project are open-ended, but are likely to include the application of the methodology to several topical chemical examples, and the development of a dressed single particle theory for electrons in molecules as a natural extension of QVCC.

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Diweddarwyd y tro diwethaf ar 2017-15-11 am 15:27