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Stochastic Coupled Cluster techniques exploit sparsity in a wavefunction which can lead to a significant speed up compared to deterministic coupled cluster methods. Inspired by the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, it was introduced in Stochastic Coupled Cluster Theory. The linked and initiator versions of stochastic coupled cluster followed.

Development on and research with stochastic coupled cluster is ongoing. We are aiming to apply stochastic coupled cluster to solid systems soon. We are also developing a stochastic version of CCSD(T) currently.

Related Publications 

A Stochastic Approach to Unitary Coupled Cluster
M-A Filip, AJW Thom – Journal of Chemical Physics (2020) 153, 214106
Theory and implementation of a novel stochastic approach to coupled cluster
CJC Scott, R Di Remigio, TD Crawford, AJW Thom – The Journal of Chemical Physics (2020) 153, 144117
Diagrammatic Coupled Cluster Monte Carlo.
CJC Scott, R Di Remigio, TD Crawford, AJW Thom – The Journal of Physical Chemistry Letters (2019) 10, 925
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom – Journal of chemical theory and computation (2019) 15, 6625
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 – J Chem Theory Comput (2019) 15, 1728
Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
VA Neufeld, AJW Thom – Journal of chemical theory and computation (2019) 15, 127
Large scale parallelization in stochastic coupled cluster
JS Spencer, VA Neufeld, WA Vigor, RST Franklin, AJW Thom – J Chem Phys (2018) 149, 204103
A study of the dense uniform electron gas with high orders of coupled cluster.
VA Neufeld, AJW Thom – The Journal of chemical physics (2017) 147, 194105
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom – The Journal of chemical physics (2017) 147, 124105
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas.
JS Spencer, AJW Thom – The Journal of chemical physics (2016) 144, 084108
Linked coupled cluster Monte Carlo
RST Franklin, JS Spencer, A Zoccante, AJW Thom – The Journal of Chemical Physics (2016) 144, 044111
Stochastic coupled cluster theory
AJW Thom – Physical review letters (2010) 105, 263004