1.8k citations · 10.4k across the 110 of their papers we have counts for
5 papers · 1 filter
High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory
Gareth I. G. Griffiths, Alston J. Misquitta, A. Dominic Fortes +2
A combination of first-principles density functional theory calculations and a search over structures predicts the stability of a proton-transfer modification of ammonia monohydrat…
Persistence and eventual demise of oxygen molecules at terapascal pressures
Jian Sun, Miguel Martinez-Canales, Dennis D. Klug +2
Computational searches for structures of solid oxygen under pressures in the multi TPa range have been carried out using density-functional-theory methods. We find that molecular o…
Quantum Monte Carlo Study of a Positron in an Electron Gas
N. D. Drummond, P. Lopez Rios, C. J. Pickard +1
Quantum Monte Carlo calculations of the relaxation energy, pair-correlation function, and annihilating-pair momentum density are presented for a positron immersed in a homogeneous…
Predicted formation of superconducting platinum-hydride crystals under pressure in the presence of molecular hydrogen
Duck Young Kim, Ralph H. Scheicher, Chris J. Pickard +2
Noble metals adopt close-packed structures at ambient pressure and rarely undergo structural transformation at high pressures. Platinum (Pt), in particular, is normally considered…
Pressure-induced s-band ferromagnetism in alkali metals
Chris J Pickard, R J Needs
First-principles density-functional-theory calculations show that compression of alkali metals stabilizes open structures with localized interstitial electrons which may exhibit a…