Finite-size effects in periodic coupled cluster calculations

DOI10.1016/J.JCP.2024.112755MaRDI QIDQ6200403zbMATH OpenOpenAlexFDO

Authors Xin Xing, Lin Lin

Publication date 29 February 2024

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

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

zbMATH Keywords

algebraic singularitycoupled cluster theoryfinite-size effectsquadrature error estimate

Mathematics Subject Classification ID

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

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.

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Cites work

• Analysis of the projected coupled cluster method in electronic structure calculation
• Analysis of the tailored coupled-cluster method in quantum chemistry
• 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

Cited in

(2)

• Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory
• Mathematical methods in quantum chemistry. Abstracts from the workshop held March 9--14, 2025

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