Plane wave basis set correction methods for RPA correlation energies

Abstract

Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions, under which a short-range local density functional can be used to account for the basis set incompleteness error. Furthermore, we propose a one-shot extrapolation scheme based on the Lindhard response function of the homogeneous electron gas. The different basis set correction methods are used to calculate equilibrium lattice constants for prototypical solids of different bonding types.

postprint, typographical errors corrected: lower frequency integration limit in Eqs. (13) and (B1) [correct is 0 instead of minus infinity]; corrected minus signs for Eqs. (B9) and (B10)

References in corpus (4)

• Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
• Predictive GW calculations using plane waves and pseudopotentials
• Long-range-corrected hybrids including RPA correlation
• Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications

Cited by in corpus (7)

• Low-order Scaling $G_0{W}_0$ by Pair Atomic Density Fitting
• GW100: A Slater Type Orbital Perspective
• Models and corrections: range separation for electronic interaction -- lessons from density functional theory
• Machine learning density functionals from the random-phase approximation
• Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory
• Ground-States for Metals from Converged Coupled Cluster Calculations
• Self-consistent random phase approximation and optimized hybrid functionals for solids