Coupled Cluster Monte Carlo

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

The Journal of Chemical Physics

(2020)

153

214106

(doi: 10.1063/5.0026141)

Theory and implementation of a novel stochastic approach to coupled cluster.

CJC Scott, R Di Remigio, TD Crawford, AJW Thom

Journal of Chemical Physics

(2020)

153

144117

(doi: 10.1063/5.0026513)

Diagrammatic Coupled Cluster Monte Carlo.

CJC Scott, R Di Remigio, TD Crawford, AJW Thom

The journal of physical chemistry letters

(2019)

925

(doi: 10.1021/acs.jpclett.9b00067)

Multireference Stochastic Coupled Cluster

M-A Filip, CJC Scott, AJW Thom

J Chem Theory Comput

(2019)

6625

(doi: 10.1021/acs.jctc.9b00741)

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)

1728

(doi: 10.1021/acs.jctc.8b01217)

Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights.

VA Neufeld, AJW Thom

J Chem Theory Comput

(2019)

127

(doi: 10.1021/acs.jctc.8b00844)