217 citations · 238 across the 2 of their papers we have counts for
3 papers
First-principles molecular dynamics simulations of proton diffusion in cubic BaZrO3 perovskite under strain conditions
Marco Fronzi, Yoshitaka Tateyama, Nicola Marzari +1
First-principles molecular dynamics simulations have been employed to analyze the proton diffusion in cubic BaZrO3 perovskite at 1300K, and a non-linear effect of an applied isomet…
Silicon nanowire band gap modification
Michael Nolan, Sean O'Callaghan, Giorgos Fagas +2
Band gap modification for small-diameter (1 nm) silicon nanowires resulting from the use of different species for surface termination is investigated by density functional theory c…
Impact of Electron-Electron Cusp on Configuration Interaction Energies
David Prendergast, M. Nolan, Claudia Filippi +2
The effect of the electron-electron cusp on the convergence of configuration interaction (CI) wave functions is examined. By analogy with the pseudopotential approach for electron-…