most citedi-PI: A Python interface for ab initio path integral molecular dynamics simulations

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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…