Finite-size effects in periodic coupled cluster calculations

DOI10.1016/J.JCP.2024.112755arXiv2302.06043OpenAlexW4390674984MaRDI QIDQ6200403FDOQ6200403

Authors: Xin Xing, Lin Lin 

Publication date: 29 February 2024

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: We provide the first rigorous study of the finite-size error in the simplest and representative coupled cluster theory, namely the coupled cluster doubles (CCD) theory, for gapped periodic systems. Assuming that the CCD equations are solved using exact Hartree-Fock orbitals and orbital energies, we prove that the convergence rate of finite-size error scales as $mathscrO(N_{m}athbf{k}^{-frac13})$, where $N_{mathbfk}$ is the number of discretization point in the Brillouin zone and characterizes the system size. Our analysis shows that the dominant error lies in the coupled cluster amplitude calculation, and the convergence of the finite-size error in energy calculations can be boosted to $mathscrO(N_{m}athbf{k}^{-1})$ with accurate amplitudes. This also provides the first proof of the scaling of the finite-size error in the third order M{o}ller-Plesset perturbation theory (MP3) for periodic systems.

Full work available at URL: https://arxiv.org/abs/2302.06043

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zbMATH Keywords

finite-size effectsalgebraic singularitycoupled cluster theoryquadrature error estimate

Mathematics Subject Classification ID

Numerical methods for partial differential equations, boundary value problems (65Nxx) General topics in partial differential equations (35Axx) Applications of quantum theory to specific physical systems (81Vxx)

Cites Work

• Analysis of the projected coupled cluster method in electronic structure calculation
• Error estimates for the coupled cluster method
• Optimal decay of Wannier functions in Chern and quantum Hall insulators
• The continuous coupled cluster formulation for the electronic Schrödinger equation
• Analysis of the tailored coupled-cluster method in quantum chemistry

Cited In (1)

• Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory

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