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.
Cite
@article{arxiv.cond-mat/9810243,
title = {Finite size errors in quantum many-body simulations of extended systems},
author = {P. R. C. Kent and Randolph Q. Hood and A. J. Williamson and R. J. Needs and W. M. C. Foulkes and G. Rajagopal},
journal= {arXiv preprint arXiv:cond-mat/9810243},
year = {2009}
}
Comments
15 pages, 6 figures. To appear in Phys. Rev. B