2 papers
physics.chem-ph2026
Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling
Sonja Bumann, Eric Neuscamman
We investigate an approximate sampling scheme that can significantly reduce the cost scaling of variational Monte Carlo when it is employed to predict the energy differences associ…
physics.chem-ph2024
Method-independent cusps for atomic orbitals in quantum Monte Carlo
Trine Kay Quady, Sonja Bumann, Eric Neuscamman
We present an approach for augmenting Gaussian atomic orbitals with correct nuclear cusps. Like the atomic orbital basis set itself, and unlike previous cusp corrections, this appr…