Single-particle excitations in the uniform electron gas by diagrammatic Monte Carlo

Kristjan Haule; Kun Chen

doi:10.1038/s41598-022-06188-6

Single-particle excitations in the uniform electron gas by diagrammatic Monte Carlo

Sci Rep. 2022 Feb 10;12(1):2294. doi: 10.1038/s41598-022-06188-6.

Authors

Kristjan Haule¹, Kun Chen^{2

3}

Affiliations

¹ Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, 08854, USA. haule@physics.rutgers.edu.
² Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, 08854, USA.
³ Center for Computational Quantum Physics, Flatiron Institute, The Flatiron Institute is a division of the Simons Foundation, 162, 5th Avenue, New York, NY, 10010, USA.

Abstract

We calculate the single-particle excitation spectrum and the Landau liquid parameters for the archetypal model of solids, the three-dimensional uniform electron gas, with the variational diagrammatic Monte Carlo method, which gives numerically controlled results without systematic error. In the metallic range of density, we establish benchmark values for the wave-function renormalization factor Z, the effective mass [Formula: see text], and the Landau parameters [Formula: see text] and [Formula: see text] with unprecedented accuracy, and we resolve the long-standing puzzle of non-monotonic dependence of mass on density. We also exclude the possibility that experimentally measured large reduction of bandwidth in Na metal can originate from the charge and spin fluctuations contained in the model of the uniform electron gas.