183 citations · 804 across the 10 of their papers we have counts for
10 papers
Spectroscopic data for the LiH molecule from pseudopotential quantum Monte Carlo calculations
J. R. Trail, R. J. Needs
Quantum Monte Carlo and quantum chemistry techniques are used to investigate pseudopotential models of the lithium hydride (LiH) molecule. Interatomic potentials are calculated and…
Heavy-tailed random error in quantum Monte Carlo
J. R. Trail
The combination of continuum Many-Body Quantum physics and Monte Carlo methods provide a powerful and well established approach to first principles calculations for large systems.…
Alternative sampling for variational quantum Monte Carlo
J. R. Trail
Expectation values of physical quantities may accurately be obtained by the evaluation of integrals within Many-Body Quantum mechanics, and these multi-dimensional integrals may be…
Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
J. R. Trail, R. J. Needs
We report smooth relativistic Hartree-Fock pseudopotentials (also known as averaged relativistic effective potentials or AREPs) and spin-orbit operators for the atoms H to Ba and L…
Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
J. R. Trail, R. J. Needs
We investigate the properties of norm-conserving pseudopotentials (effective core potentials) generated by inversion of the Hartree-Fock equations. In particular we investigate the…
Electron-hole pair creation by atoms incident on a metal surface
J. R. Trail, D. M. Bird, M. Persson +1
Electron-hole pair creation by an adsorbate incident on a metal surface is described using \textit{ab initio} methods. The approach starts with standard first principles electronic…