Finite-size effects in periodic coupled cluster calculations
arXiv:2302.06043 · doi:10.1016/j.jcp.2024.112755
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 , where 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 with accurate amplitudes. This also provides the first proof of the scaling of the finite-size error in the third order Møller-Plesset perturbation theory (MP3) for periodic systems.
References in corpus (10)
- Exponential localization of Wannier functions in insulators
- The Finite Size Error in Many-body Simulations with long-Ranged Interactions
- Coupled cluster theory in materials science
- Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
- Optimal decay of Wannier functions in Chern and Quantum Hall insulators
- Analysis of The Tailored Coupled-Cluster Method in Quantum Chemistry
- An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
- Finite-size analysis of the Fermi liquid properties of the homogeneous electron gas
- Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory
- Staggered mesh method for correlation energy calculations of solids: Random phase approximation in direct ring coupled cluster doubles and adiabatic connection formalisms