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Konstantin Karandashev

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Related publications (6)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations

Jiri Vanicek, Konstantin Karandashev

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 evaluated previously at points of a simplicial mesh. We chose an interpolation pr ...

2019

Accelerating equilibrium isotope effect calculations. II. Stochastic implementation of direct estimators

Jiri Vanicek, Konstantin Karandashev

2019

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

Konstantin Karandashev

Investigating the effect of isotope substitution on equilibrium and kinetic properties of molecules has become an important tool for estimating the importance of nuclear quantum effects. In this work, we discuss calculating both equilibrium and kinetic iso ...

EPFL2018