130 citations · 170 across the 3 of their papers we have counts for
4 papers · 1 filter
Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data
William Z. Van Benschoten, Laura Weiler, Gabriel J. Smith +3
We present a machine learning approach to calculating electronic specific heat capacities for a variety of benchmark molecular systems. Our models are based on data from density ma…
How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
Tina N. Mihm, Laura Weiler, James J. Shepherd
Finite size error is commonly removed from coupled cluster theory calculations by extrapolations over correlation energy calculations of different system sizes (), wher…
Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo
Catherine Overy, George H. Booth, N. S. Blunt +3
Properties that are necessarily formulated within pure (symmetric) expectation values are difficult to calculate for projector quantum Monte Carlo approaches, but are critical in o…
The sign problem in full configuration interaction quantum Monte Carlo: Linear and sub-linear representation regimes for the exact wave function
James J. Shepherd, Gustavo E. Scuseria, James S. Spencer
We investigate the sign problem for full configuration interaction quantum Monte Carlo (FCIQMC), a stochastic algorithm for finding the ground state solution of the Schrödinger equ…