Finite-size correction in many-body electronic structure calculations of magnetic systems

Abstract

We extend the post-processing finite-size (FS) correction method, developed by Kwee, Zhang, and Krakauer [Phys. Rev. Lett. 100, 126404 (2008)], to spin polarized systems. The method estimates the FS effects in many-body electronic structure calculations of extended systems by a modified density functional theory (DFT) calculation, without having to repeat expensive many-body simulations. We construct a unified FS DFT exchange-correlation functional for spin unpolarized and fully spin polarized systems, under the local density approximation. The results are then interpolated to arbitrary spin polarizations. Generalization to other functional forms in DFT are discussed. The application of this FS correction method to several typical magnetic systems with varying supercell sizes demonstrates that it consistently removes most of the FS errors, leading to rapid convergence of the many-body results to the infinite size limit.

11 pages, 7 figures. Submitted to PRB

References in corpus (9)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The Finite Size Error in Many-body Simulations with long-Ranged Interactions
• Efficient and accurate calculation of exact exchange and RPA correlation energies in the Adiabatic-Connection Fluctuation-Dissipation theory
• Finite-size correction in many-body electronic structure calculations
• Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
• Quantum Monte Carlo calculations of structural properties of FeO under pressure
• Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals
• Diamond -> beta-tin phase transition in Si within diffusion quantum Monte Carlo
• Bulk and surface energetics of lithium hydride crystal: benchmarks from quantum Monte Carlo and quantum chemistry

Cited by in corpus (12)

• Simulation and understanding of quantum crystals
• Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
• Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
• Excited state calculations in solids by auxiliary-field quantum Monte Carlo
• Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
• Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations
• Generalized local-density approximation and one-dimensional finite uniform electron gases
• Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo
• Harmonically trapped jellium
• Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling