150 citations · 1.2k across the 28 of their papers we have counts for
11 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…
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…
Power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
Tina N Mihm, Bingdi Yang, James J. Shepherd
Recent calculations using coupled cluster on solids have raised discussion of using a power law to fit the correlation energy when extrapolating to the thermodynamic lim…
NECI: N-Electron Configuration Interaction with emphasis on state-of-the-art stochastic methods
Kai Guther, Robert J. Anderson, Nick S. Blunt +22
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonia…
The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up
James S. Spencer, Nick S. Blunt, Seonghoon Choi +15
Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over…