25 citations · 86 across the 9 of their papers we have counts for
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physics.chem-ph2019★ 4 cited
Accelerating equilibrium isotope effect calculations: II. Stochastic implementation of direct estimators
Konstantin Karandashev, Jiri Vanicek
Path integral calculations of equilibrium isotope effects and isotopic fractionation are expensive due to the presence of path integral discretization errors, statistical errors, a…
physics.comp-ph2019★ 9 cited
A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations
Konstantin Karandashev, Jiri Vanicek
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evalu…