********************* The 6th., Lab Seminar **********************

Date: Thu, July 10, 2003  PM 4:00-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Hiroaki Kubota

Title: Efficient and general algorithms for path integral Car-Parrinello
        molecular dynamics

Abstract:  In path integral molecular dynamics, efficient sampling of the
        phase space is not guaranteed due to the stiff harmonic part
        of the action arising from the quantum kinetic energy. This
        problem has been eliminated by incorporating the knotted
        Nose-Hoover chain thermostats into the dynamical scheme
        and by introducing　a transformation　of the path "bead"
        variables with the generalized orthonormality condition.
        Difficulties encoutered when combining thermostats and
        transformations of the Cartesian "bead" coordinates are
        circumvented by employing a constrained nonorthogonal
        orbital method. A simple example is presented to compare
        the method presented here with otehr methods.

******************************************************************