Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session R31: Quantum Monte Carlo (ES2)
8:00 AM–10:48 AM,
Thursday, March 7, 2019
BCEC Room: 203
Sponsoring Unit: DCP
Chair: Can Ataca, Univ of Maryland-Baltimore County
Abstract: R31.00001 : Auxiliary-field quantum Monte Carlo calculations for periodic solids with Brillouin zone sampling*
8:00 AM–8:36 AM
(CCQ, Flatiron Institute)
We derive and implement a technique to perform auxiliary-field quantum Monte Carlo (AFQMC) calculations  on realistic systems in arbitrary basis sets, accounting for symmetries of the Hamiltonian. Focussing on the case of Abelian symmetry groups, which includes translations in crystalline solids, weshow that accounting for symmetries reduces the cost of AFQMC by up to a factor Nk-1, where Nk is the number of symmetry group elements.
The formalism is applied to crystalline solids, where accounting for symmetries enables more efficient extrapolations to the thermodynamic limit by Brillouin zone sampling . Results for energetic and structural properties of semiconductors like diamond and hexagonal boron nitride are presented.
 M. Motta and S. Zhang, WIREs Comput Mol Sci, 8:e1364 (2018)
 J. McClain et al, J. Chem. Theory Comput. 13, 1209-1218 (2017)
*GKC acknowledges support from the US Department of Energy (DOE) through grant nr. DOE-SC0018140.
SZ acknowledges support from DOE through grant nr. DOE-SC0001303 and from National Science
Foundation (NSF) through grant nr. DMR-1409510.
MM, SZ and GCK acknowledge support by the Simons Foundation via the many-electron collaboration.
The American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics.
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