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physics.comp-ph2014★ 255 cited
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Michele Ceriotti, Joshua More, David E. Manolopoulos
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio mol…
physics.comp-ph2012★ 193 cited
Accelerating the convergence of path integral dynamics with a generalized Langevin equation
Michele Ceriotti, David E. Manolopoulos, Michele Parrinello
The quantum nature of nuclei plays an important role in the accurate modelling of light atoms such as hydrogen, but it is often neglected in simulations due to the high computation…