33 citations · 142 across the 13 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2022★ 17 cited
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…
physics.chem-ph2020★ 33 cited
Excited states in variational Monte Carlo using a penalty method
Shivesh Pathak, Brian Busemeyer, João N. B. Rodrigues +1
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy s…