June 13, Sunday
12:00 – 13:00
Why the ``Verlet'' algorithm is used for Molecular
Computer Science seminar
Lecturer : Prof. Niels Gronbech-Jensen
Affiliation : Dept. of Applied Science, University of California, Davis
Location : 201/37
Host : Prof. Danny Barash
We review simple numerical methods for approximating solutions to
second order differential equations. The specific aim is to explain why the
simple "Verlet" algorithm, which is a direct second order finite difference
approximation to the second order differential, is so desirable and widely
used for initial value problems with conservation properties. The
application of broad interest is Molecular Dynamics, but we will review
the method by interpreting the basic properties of the method applied to
the harmonic oscillator. Stability, energy conservation and time step
control will be addressed for the discrete time.