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.
– Journal of chemical theory and computation
(2019)
15,
6625
(doi: 10.1021/acs.jctc.9b00741)
Preconditioning and Perturbative Estimators in Full Configuration Interaction Quantum Monte Carlo.
– Journal of chemical theory and computation
(2019)
15,
3537
(doi: 10.1021/acs.jctc.9b00049)
The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
– Journal of chemical theory and computation
(2019)
15,
1728
(doi: 10.1021/acs.jctc.8b01217)
Diagrammatic Coupled Cluster Monte Carlo
– The Journal of Physical Chemistry Letters
(2019)
10,
925
(doi: 10.1021/acs.jpclett.9b00067)
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion.
– Journal of Chemical Physics
(2017)
147,
124105
(doi: 10.1063/1.4991795)