183 citations · 804 across the 10 of their papers we have counts for
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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…
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…
Unrestricted Hartree-Fock theory of Wigner crystals
J. R. Trail, M. D. Towler, R. J. Needs
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for in two dimensions and $r_s…
Energy loss of atoms at metal surfaces due to electron-hole pair excitations: First-principles theory of "chemicurrents"
J. R. Trail, M. C. Graham, D. M. Bird +2
A method is presented for calculating electron-hole pair excitation due to an incident atom or molecule interacting with a metal surface. Energy loss is described using an \textit{…