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Department of Chemistry

 

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

Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo
NS Blunt, AJW Thom, CJC Scott
– Journal of chemical theory and computation
(2019)
15,
3537
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom
– The Journal of Physical Chemistry Letters
(2019)
10,
925
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
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom
– The Journal of Chemical Physics
(2017)
147,
124105
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom

Research Group

Telephone number

01223 336350 (shared)

Email address

cs675@cam.ac.uk