Developments in Stochastic Coupled Cluster Theory: The initiator approximation and application to the Uniform Electron Gas

Abstract

We describe further details of the Stochastic Coupled Cluster method and a diagnostic of such calculations, the shoulder height, akin to the plateau found in Full Configuration Interaction Quantum Monte Carlo. We describe an initiator modification to Stochastic Coupled Cluster Theory and show that initiator calculations can be extrapolated to the unbiased limit. We apply this method to the 3D 14-electron uniform electron gas and present complete basis set limit values of the CCSD and previously unattainable CCSDT correlation energies for up to rs = 2, showing a requirement to include triple excitations to accurately calculate energies at high densities.

14 pages, 12 figures

References in corpus (7)

• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo
• An excited-state approach within full configuration interaction quantum Monte Carlo
• The sign problem in full configuration interaction quantum Monte Carlo: Linear and sub-linear representation regimes for the exact wave function
• Linked Coupled Cluster Monte Carlo
• Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
• Minimising biases in Full Configuration Interaction Quantum Monte Carlo

Cited by in corpus (31)

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• The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
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• A study of the dense Uniform Electron Gas with high orders of Coupled Cluster
• Stochastic Coupled Cluster Theory: Efficient Sampling of the Coupled Cluster Expansion
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• A Stochastic Approach to Unitary Coupled Cluster
• Cluster decomposition of full configuration interaction wave functions: a tool for chemical interpretation of systems with strong correlation
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• Ab Initio Lifetime and Concomitant Double-Excitation Character of Plasmons at Metallic Densities
• Large Scale Parallelization in Stochastic Coupled Cluster
• Understanding and Improving the Efficiency of Full Configuration Interaction Quantum Monte Carlo
• Converging High-Level Coupled-Cluster Energetics via Adaptive Selection of Excitation Manifolds Driven by Moment Expansions
• Theory and Implementation of a Novel Stochastic Approach to Coupled Cluster
• Accelerating Stochastic Quantum Chemistry
• 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
• Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification
• Rapidly convergent quantum Monte Carlo using a Chebyshev projector
• The Singlet-Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC($P$;$Q$) Study
• Classifying fermionic states via many-body correlation measures
• High-Level Coupled-Cluster Energetics by Merging Moment Expansions with Selected Configuration Interaction
• Making the most of data: Quantum Monte Carlo Post-Analysis Revisited