Publications de Christophe Louis Joseph Jean-Luc Vaillant

Instanton theory of ground-state tunneling splittings with general paths

Christophe Louis Joseph Jean-Luc Vaillant, Mihael Erakovic

We derive a multidimensional instanton theory for calculating ground-state tunneling splittings in Cartesian coordinates for general paths. It is an extension of the method by Mil'nikov and Nakamura [J. Chem. Phys. 115, 6881 (2001)] to include asymmetric p ...

2020

Semiclassical analysis of the quantum instanton approximation

Jiri Vanicek, Christophe Louis Joseph Jean-Luc Vaillant

We explore the relation between the quantum and semiclassical instanton approximations for the reaction rate constant. From the quantum instanton expression, we analyze the contributions to the rate constant in terms of minimum-action paths and find that t ...

2019

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

Christophe Louis Joseph Jean-Luc Vaillant

We present calculations of tunneling splittings in selected small water clusters, based on a recently developed path integral molecular dynamics (PIMD) method. The ground-rotational-state tunneling motions associated with the largest splittings in the wate ...

2019

Semiclassical analysis of the quantum instanton approximation (vol 151, 144111, 2019)

Jiri Vanicek, Christophe Louis Joseph Jean-Luc Vaillant

AMER INST PHYSICS2019