Abstract:
We develop a surface hopping algorithm based on frozen Gaussian
approximation for semiclassical matrix Schrödinger equations. The
algorithm is asymptotically derived from the Schrödinger equation
with rigorous approximation error analysis. The resulting algorithm
can be viewed as a path integral stochastic representation of the
semiclassical matrix Schrödinger equations. Our results provide
mathematical understanding to and shed new light on the important
class of surface hopping methods in theoretical and computational
chemistry. Also, I would like to report our recent progress on the improved
surface hopping algorithm with various numerical tests. |