145 citations · 174 across the 6 of their papers we have counts for
6 papers
Expressivity of determinantal ansatzes for neural network wave functions
Ni Zhan, William A. Wheeler, Gil Goldshlager +3
Neural network wave functions have shown promise as a way to achieve high accuracy on the many-body quantum problem. These wave functions most commonly use a determinant or sum of…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
Capturing spin fluctuations in CaCuO: QMC calculations with multi-determinant wave functions
Chun Yu Chow, William A. Wheeler, Lucas K. Wagner
We present an advanced quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO. We extend the traditional single-determinant Slater-Jast…
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
William A. Wheeler, Kevin G. Kleiner, Lucas K. Wagner
Variational Monte Carlo methods have recently been applied to the calculation of excited states; however, it is still an open question what objective function is most effective. A…
PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
William A. Wheeler, Shivesh Pathak, Kevin Kleiner +11
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern…
Many-Body Electric Multipole Operators in Extended Systems
William A. Wheeler, Lucas K. Wagner, Taylor L. Hughes
The quantum mechanical position operators, and their products, are not well-defined in systems obeying periodic boundary conditions. Here we extend the work of Resta who developed…