84 citations · 1.1k across the 49 of their papers we have counts for
5 papers · 2 filters
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…
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…
Single-Hessian thawed Gaussian approximation: The missing rung on the ladder
Tomislav Begušić, Manuel Cordova, Jiří Vaníček
To alleviate the computational cost associated with on-the-fly ab initio semiclassical calculations of molecular spectra, we propose the single-Hessian thawed Gaussian approximatio…