skip to content

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 

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 – The Journal of chemical physics (2018) 149, 204103
A study of the dense uniform electron gas with high orders of coupled cluster.
VA Neufeld, AJW Thom – J Chem Phys (2017) 147, 194105
Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
CJC Scott, AJW Thom – J Chem Phys (2017) 147, 124105
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas.
JS Spencer, AJW Thom – 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 – Phys Rev Lett (2010) 105, 263004
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 – J Phys Chem Lett (2019) 10, 925
Multireference Stochastic Coupled Cluster
M-A Filip, CJC Scott, AJW Thom – J Chem Theory Comput (2019) 15, 6625