Výsledky vyhledávání - "Van Benschoten, William"

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Sampling the reciprocal Coulomb potential in finite and anisotropic cells

Autor: Schäfer, Tobias, Van Benschoten, William Z., Shepherd, James J., Grüneis, Andreas

Publikováno v: Journal of Chemical Physics (Vol.160, Issue 5), 2024

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 issues of plane-wave based implementations of Coulomb integrals under pe

Externí odkaz: http://arxiv.org/abs/2310.13608

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Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data

Autor: Van Benschoten, William Z., Weiler, Laura, Smith, Gabriel J., Man, Songhang, DeMello, Taylor, Shepherd, James J.

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 matrix quantum Monte Carlo, which is a stochastic method that can calcul

Externí odkaz: http://arxiv.org/abs/2305.07081

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Piecewise Interaction Picture Density Matrix Quantum Monte Carlo

Autor: Van Benschoten, William, Shepherd, James J.

The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact $N$-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC method (IP-DMQ

Externí odkaz: http://arxiv.org/abs/2108.06252

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The sign problem in density matrix quantum Monte Carlo

Autor: Petras, Hayley R., Van Benschoten, William Z., Ramadugu, Sai Kumar, Shepherd, James J.

Density matrix quantum Monte Carlo (DMQMC) is a recently-developed method for stochastically sampling the $N$-particle thermal density matrix to obtain exact-on-average energies for model and \emph{ab initio} systems. We report a systematic numerical

Externí odkaz: http://arxiv.org/abs/2102.00080

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Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory

Autor: Mihm, Tina N., Van Benschoten, William Z., Shepherd, James J.

We recently developed a scheme to use low-cost calculations to find a single twist angle where the couple cluster doubles energy of a single calculation matches the twist-averaged coupled cluster doubles energy in a finite unit cell. We used initiato

Externí odkaz: http://arxiv.org/abs/2011.08113

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