Staggered mesh method for correlation energy calculations of solids: Random phase approximation in direct ring coupled cluster doubles and adiabatic connection formalisms

Abstract

We propose a staggered mesh method for correlation energy calculations of periodic systems under the random phase approximation (RPA), which generalizes the recently developed staggered mesh method for periodic second order Møller-Plesset perturbation theory (MP2) calculations [Xing, Li, Lin, JCTC 2021]. Compared to standard RPA calculations, the staggered mesh method introduces negligible additional computational cost. It avoids a significant portion of the finite-size error, and can be asymptotically advantageous for quasi-1D systems and certain quasi-2D and 3D systems with high symmetries. We demonstrate the applicability of the method using two different formalisms: the direct ring coupled cluster doubles (drCCD) theory, and the adiabatic-connection (AC) fluctuation-dissipation theory. In the drCCD formalism, the second order screened exchange (SOSEX) correction can also be readily obtained using the staggered mesh method. In the AC formalism, the staggered mesh method naturally avoids the need of performing "head/wing" corrections to the dielectric operator. The effectiveness of the staggered mesh method for insulating systems is theoretically justified by investigating the finite-size error of each individual perturbative term in the RPA correlation energy, expanded as an infinite series of terms associated with ring diagrams. As a side contribution, our analysis provides a proof that the finite-size error of each perturbative term of standard RPA and SOSEX calculations scales as $\mathcal{O}(N_{\mathbf{k}}^{-1})$, where $N_{\mathbf{k}}$ is the number of grid points in a Monkhorst-Pack mesh.

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Cited by in corpus (5)

• On the effective reconstruction of expectation values from ab initio quantum embedding
• Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
• Unified analysis of finite-size error for periodic Hartree-Fock and second order Møller-Plesset perturbation theory
• Sampling the reciprocal Coulomb potential in finite and anisotropic cells
• Finite-size effects in periodic coupled cluster calculations