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physics.chem-ph2022
Machine Learning Diffusion Monte Carlo Forces
Cancan Huang, Brenda M. Rubenstein
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating the electronic properties of molecules and materials, yet it often remains a challenge…
physics.chem-ph2018
Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
Hongxia Hao, James Shee, Shiv Upadhyay +3
Neutral molecules with sufficiently large dipole moments can bind electrons in diffuse nonvalence orbitals with most of their charge density far from the nuclei, forming so-called…