Biomedical subjects

Dmytro Babyuk

Publications and source records attributed to Dmytro Babyuk.

3 recordsLinked to original sources

PubMed2006

Multidimensional reactive scattering with quantum trajectories: dynamics with 50-200 vibrational modes.

The dynamics of ensembles containing thousands of quantum trajectories are studied for multidimensional systems undergoing reactive scattering. The Hamiltonian and equations of motion are formulated in curvilinear reaction path coordinates, for the case of a planar (zero-torsion) reaction path. In order to enhance the computational efficiency, an improved least squares fitting procedure is introduced. This scheme involves contracted basis sets and the use of inner and outer stencils around points where fitting is performed. This method is applied to reactive systems with 50-200 harmonic vibrational modes which are coupled to motion along the reaction coordinate. Dynamical results, including trajectory evolution and time-dependent reaction probabilities, are presented and power law scaling of computation time with the number of vibrational modes is described.

Journal Article↗

PubMed2006

Multidimensional reactive scattering with quantum trajectories.

Ensembles of quantum trajectories are evolved to study time-dependent reaction dynamics in multidimensional systems with up to 25 vibrational modes. The equations of motion are formulated in curvilinear reaction path coordinates and all coupling terms are retained, including those involving curvature of the reaction path. The model potential is a Gaussian barrier along the translational coordinate coupled to M vibrational modes. Spatial derivatives needed to propagate the trajectories are evaluated by least squares fitting in a contracted basis set. Stable propagation of the trajectory ensembles was carried out until complete bifurcation into reflected and reactive subensembles. The reaction probabilities were evaluated by Monte Carlo integration of the multidimensional smooth transmitted densities. Computational results, including trajectory plots and time-dependent reaction probabilities, are presented for M = 1, 5, and 25 vibrational modes.

Journal Article↗

PubMed2004

Coping with the node problem in quantum hydrodynamics: the covering function method.

A conceptually simple approach, the covering function method (CFM), is developed to cope with the node problem in the hydrodynamic formulation of quantum mechanics. As nodes begin to form in a scattering wave packet (detected by a monitor function), a nodeless covering wave function is added to it yielding a total function that is also nodeless. Both local and global choices for the covering function are described. The total and covering functions are then propagated separately in the hydrodynamic picture. At a later time, the actual wave function is recovered from the two propagated functions. The results obtained for Eckart barrier scattering in one dimension are in excellent agreement with exact results, even for very long propagation times t=1.2 ps. The capability of the CFM is also demonstrated for multidimensional propagation of a vibrationally excited wave packet.

Biophysics↗