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

Article

关键词: QUANTUM MONTE-CARLO;    DENSITY-FUNCTIONAL APPROXIMATIONS;    PERIODIC BOUNDARY-CONDITIONS;    GROUND-STATE;    CORRELATION-ENERGY;    HARTREE-FOCK;    GAS;    SIMULATIONS;    EXCHANGE;    SOLIDS;   

DOI  :  10.1103/PhysRevB.84.155130

来源: SCIE

【 摘 要 】

We extend the postprocessing 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.

【 授权许可】

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