150 citations · 1.2k across the 28 of their papers we have counts for
31 papers
A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials
Ryan A. Baker, William Z. Van Benschoten, James J. Shepherd
Structure factor twist averaging (sfTA) is a newer method that has been shown to reproduce twist-averaged (TA) CCSD energies for bulk systems at a low computational cost. In this w…
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…
Machine learning for a finite size correction in periodic coupled cluster theory calculations
Laura Weiler, Tina N. Mihm, James J. Shepherd
We introduce a straightforward Gaussian process regression (GPR) model for the transition structure factor of metal periodic coupled cluster singles and doubles (CCSD) calculations…
Piecewise Interaction Picture Density Matrix Quantum Monte Carlo
William Van Benschoten, James J. Shepherd
The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact -body density matrix for interacting electrons at finite temperature. We introduce…
Effective Hamiltonians for the study of real metals using quantum chemical theories
Tina N. Mihm, Tobias Schäfer, Sai Kumar Ramadugu +2
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schrödinger equation are at the heart of computational materials science. In tha…