@article{393b6c21201a4c4e82be313e827145e5,
title = "Electronic band gaps from quantum Monte Carlo methods",
abstract = "We develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size and show how to correct the leading and subleading finite size errors either based on observables accessible in the finite-sized simulations or from density-functional theory calculations. Our procedure is applied to carbon, silicon, and molecular hydrogen crystals, and compared to experiment for carbon and silicon.",
author = "Yubo Yang and Vitaly Gorelov and Carlo Pierleoni and Ceperley, {David M.} and Markus Holzmann",
note = "Funding Information: D.M.C. and M.H. thank Center for Computational Quantum physics (CCQ) at the Flatiron Institute for support during the writing of this paper and the Fondation NanoSciences (Grenoble) for support. The Flatiron Institute is a division of the Simons Foundation. D.M.C. and Y.Y. were supported by DOE Grant No. NA DE-NA0001789. V.G. and C.P. were supported by the Agence Nationale de la Recherche (ANR) France, under the program Accueil de Chercheurs de Haut Niveau 2015, project HyLightExtreme. Computer time was provided by the PRACE Project No. 2016143296, ISCRAB, the high-performance computer resources from Grand Equipement National de Calcul Intensif (GENCI) Allocations No. 2018-A0030910282, and by an allocation of the Blue Waters sustained petascale computing project, supported by the National Science Foundation (Award No. OCI 07- 25070) and the State of Illinois, and by GRICAD infrastructure (Grenoble) within the Equip@Meso Project No. ANR-10-EQPX-29-01.",
year = "2020",
month = feb,
day = "15",
doi = "10.1103/PhysRevB.101.085115",
language = "English (US)",
volume = "101",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "8",
}