Linked Coupled Cluster Monte Carlo

Abstract

We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical population required to correctly sample the wavefunction for a range of systems and excitation levels and hence leads to a substantial reduction in the computational cost. This development has the potential to substantially extend the range of the method, enabling it to be used to treat larger systems with excitation levels not easily accessible with conventional deterministic methods.

References in corpus (4)

• Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo
• Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas
• The sign problem in full configuration interaction quantum Monte Carlo: Linear and sub-linear representation regimes for the exact wave function
• Understanding and Improving the Efficiency of Full Configuration Interaction Quantum Monte Carlo

Cited by in corpus (21)

• The Ground State Electronic Energy of Benzene
• The Shape of Full Configuration Interaction to Come
• Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas
• Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights
• Stochastic Coupled Cluster Theory: Efficient Sampling of the Coupled Cluster Expansion
• A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
• A Stochastic Approach to Unitary Coupled Cluster
• Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo
• Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions
• Diagrammatic Coupled Cluster Monte Carlo
• Multireference Stochastic Coupled Cluster
• Fully quantum embedding with density functional theory for full configuration interaction quantum Monte Carlo
• High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions: Further Details and Comparisons
• Large Scale Parallelization in Stochastic Coupled Cluster
• Accelerating Stochastic Quantum Chemistry
• Theory and Implementation of a Novel Stochastic Approach to Coupled Cluster
• Converging High-Level Coupled-Cluster Energetics via Adaptive Selection of Excitation Manifolds Driven by Moment Expansions
• Benchmarking the Semi-Stochastic CC(P;Q) Approach for Singlet-Triplet Gaps in Biradicals
• A hybrid stochastic configuration interaction-coupled cluster approach for multireference systems
• The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC($P$;$Q$) Study
• High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction