33 citations · 142 across the 13 of their papers we have counts for
3 papers · 1 filter
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…
Quantifying -gate-count improvements for ground-state-energy estimation with near-optimal state preparation
Shivesh Pathak, Antonio Russo, Stefan Seritan +1
We study the question of when investing additional quantum resources in preparing a ground state will improve the aggregate runtime associated with estimating its energy. We analyz…
Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets
Shivesh Pathak, Ignacio Ema López, Alex J. Lee +4
The Hellmann-Feynman (HF) theorem provides a way to compute forces directly from the electron density, enabling efficient force calculations for large systems through machine learn…