820 citations · 12k across the 115 of their papers we have counts for
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physics.comp-ph2014★ 5 cited
Evaluating functions of positive-definite matrices using colored noise thermostats
Marco Nava, Michele Ceriotti, Chaim Dryzun +1
Many applications in computational science require computing the elements of a function of a large matrix. A commonly used approach is based on the the evaluation of the eigenvalue…
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…