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physics.comp-ph2023★ 6 cited
Sampling the reciprocal Coulomb potential in finite and anisotropic cells
Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd +1
We present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common is…
physics.comp-ph2023★ 2 cited
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…