Seminaire SDI - Vitaly Rassolov - Stable semiclassical Bohmian dynamics 11 décembre 2009

Vitaly Rassolov (University of South Carolina) Stable semiclassical Bohmian dynamics The first part of the seminar is an introduction to Bohmian dynamics methodology. We define a general chemical reactivity problem set-up, and show suitability of the Bohmian formulation of quantum dynamics to solve it. Next, we define a numerical semiclassical approximation, and demonstrate how it can be used in the Bohmian formulation. The results of applying the general formalism and its variants to chemical systems are shown and discussed. In the second part we address the problem of long-time stability. We demonstrate the problem, show the model equations that offer a solution, and discuss the outstanding issues. References : "Energy conserving approximations to the quantum potential : Dynamics with linearized quantum force" Sophya Garashchuk and Vitaly A. Rassolov ; J. Chem. Phys. 120 1181 (2004) "Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems" Sophya Garashchuk and Vitaly A. Rassolov ; J. Chem. Phys. 129 024109 (2008)

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