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My research focuses on the development of Coupled Cluster Monte Carlo in various forms. In the first year on my PhD this has involved applying the method to the solid state and optimising the selection of various terms within our algorithm, as implemented within HANDE QMC. This has led to various exciting changes to the calculation dynamics and promises to provide a new perspective on the functionality of the method, giving a substantially reduced memory cost for any given calculation via an improved stochastic representation of the Coupled Cluster wavefunction.

Publications

Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom
– J Chem Theory Comput
(2019)
15,
6625
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo
NS Blunt, AJW Thom, CJC Scott
– J Chem Theory Comput
(2019)
15,
3537
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.
JS Spencer, NS Blunt, S Choi, J Etrych, M-A Filip, WMC Foulkes, RST Franklin, WJ Handley, FD Malone, VA Neufeld, R Di Remigio, TW Rogers, CJC Scott, JJ Shepherd, WA Vigor, J Weston, R Xu, AJW Thom
– Journal of chemical theory and computation
(2019)
15,
1728
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of Physical Chemistry Letters
(2019)
10,
925
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom
– The Journal of chemical physics
(2017)
147,
124105

Graduate student

Telephone number

01223 336377