18 citations · 24 across the 2 of their papers we have counts for
3 papers
physics.comp-ph2019
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…
physics.chem-ph2017★ 6 cited
Accelerating equilibrium isotope effect calculations: I. Stochastic thermodynamic integration with respect to mass
Konstantin Karandashev, Jiri Vanicek
Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors…
physics.chem-ph2017★ 18 cited
Accelerating quantum instanton calculations of the kinetic isotope effects
Konstantin Karandashev, Jiri Vanicek
Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effec…