36 citations · 38 across the 3 of their papers we have counts for
3 papers
cond-mat.mes-hall2009
Ab-initio Dynamics of Rare Thermally Activated Reactions
S. a Beccara, G. Garberoglio, P. Faccioli +1
We introduce a framework to investigate ab-initio the dynamics of rare thermally activated reactions. The electronic degrees of freedom are described at the quantum-mechanical leve…
cond-mat.stat-mech2008★ 36 cited
Boltzmann bias grand canonical Monte Carlo
G. Garberoglio
We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method…
cond-mat.stat-mech2007★ 2 cited
Hybrid path integral Monte Carlo simulation of rigid diatomic molecules: effect of quantized rotations on the selectivity of hydrogen isotopes in carbon nanotubes
G. Garberoglio, J. K. Johnson
We present a multiple time step algorithm for hybrid path integral Monte Carlo simulations involving rigid linear rotors. We show how to calculate the quantum torques needed in the…