Published paper

Post date: Aug 24, 2011 9:33:50 AM

Reactive Force Field Simulation of Proton Diffusion in BaZrO3 using an Empirical Valence Bond Approach, by P. Raiteri, J. D. Gale and G. Bussi, has been published on J. Phys.: Condens. Matter 23, 334213 (2011). In this paper, besides its main topics which is on the development of a reactive force field, we introduce a novel stochastic scheme to sample the isothermal-isostress ensemble.