368 citations · 7.1k across the 106 of their papers we have counts for
23 papers · 1 filter
Melting of atomic hydrogen and deuterium with path-integral Monte Carlo
Kevin K. Ly, David M. Ceperley
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous…
Electronic excitation spectra of molecular hydrogen in Phase I from Quantum Monte Carlo and Many-Body perturbation methods
Vitaly Gorelov, Markus Holzmann, David M. Ceperley +1
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Pertu…
Training models using forces computed by stochastic electronic structure methods
David M. Ceperley, Scott Jensen, Yubo Yang +3
Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of…
Neutral band gap of carbon by quantum Monte Carlo methods
V. Gorelov, Y. Yang, M. Ruggeri +3
We present a method of calculating the energy gap of a charge-neutral excitation using only ground-state calculations. We report Quantum Monte Carlo calculations of …
Stable solid molecular hydrogen above 900K from a machine-learned potential trained with diffusion Quantum Monte Carlo
Hongwei Niu, Yubo Yang, Scott Jensen +3
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo…
Phonons of metallic hydrogen with quantum Monte Carlo
Kevin Ly, David Ceperley
We describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods, and demonstrate it on metallic hydrogen. Because of the energy and length scales…