Finite size errors in quantum many-body simulations of extended systems

Abstract

Further developments are introduced in the theory of finite size errors in quantum many-body simulations of extended systems using periodic boundary conditions. We show that our recently introduced Model Periodic Coulomb interaction [A. J. Williamson et al., Phys. Rev. B 55, R4851 (1997)] can be applied consistently to all Coulomb interactions in the system. The Model Periodic Coulomb interaction greatly reduces the finite size errors in quantum many-body simulations. We illustrate the practical application of our techniques with Hartree-Fock and variational and diffusion quantum Monte Carlo calculations for ground and excited state calculations. We demonstrate that the finite size effects in electron promotion and electron addition/subtraction excitation energy calculations are very similar.

15 pages, 6 figures. To appear in Phys. Rev. B

References in corpus (2)

• Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study
• Diffusion Quantum Monte Carlo Calculations of Excited States of Silicon

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