84 citations · 1.1k across the 49 of their papers we have counts for
7 papers · 1 filter
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…
Semiclassical analysis of the quantum instanton approximation
Christophe L. Vaillant, Manish J. Thapa, Jiří Vaníček +1
We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contrib…
A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid
Seonghoon Choi, Jiří Vaníček
One of the most accurate methods for solving the time-dependent Schrödinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-…
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…
Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
Julien Roulet, Seonghoon Choi, Jiří Vaníček
Exact nonadiabatic quantum evolution preserves many geometric properties of the molecular Hilbert space. In a companion paper [S. Choi and J. Van\'ıček, 2019], we presented numeric…
Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
Seonghoon Choi, Jiří Vaníček
Geometric integrators of the Schrödinger equation conserve exactly many invariants of the exact solution. Among these integrators, the split-operator algorithm is explicit and easy…