820 citations · 12k across the 115 of their papers we have counts for
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Nuclear quantum effects in ab initio dynamics: theory and experiments for lithium imide
Michele Ceriotti, Giacomo Miceli, Antonino Pietropaolo +5
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because…
Static disorder and structural correlations in the low temperature phase of lithium imide
Giacomo Miceli, Michele Ceriotti, Marco Bernasconi +1
Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still…
A self-learning algorithm for biased molecular dynamics
Gareth A. Tribello, Michele Ceriotti, Michele Parrinello
A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Accelerati…
Efficient stochastic thermostatting of path integral molecular dynamics
Michele Ceriotti, Michele Parrinello, Thomas E. Markland +1
The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at…
Efficient multiple time scale molecular dynamics: using colored noise thermostats to stabilize resonances
Joseph A. Morrone, Thomas E. Markland, Michele Ceriotti +1
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time ste…