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Novel Numerical Methods for the Solution of the Time Dependent Schrödinger Equation

The FEDVR method is an efficient approach to discretizing partial differential equations containing second-order or lower derivatives in space. The piecewise continuous nature of this representation, leading to sparse and structured matrices, combined with its ability to accurately represent matrix elements of local operators as their values on the grid, make it an extremely efficient spectral-element method. When combined with a time-propagation technique such as the short iterative Lanczos or real space propagation method, it is possible to parallelize the solution for the TDSE in a manner which scales linearly with the time dimension ( i.e. the H_2 molecule in an intense laser field) and applications have been made demonstrating this linear scaling on a number of NSF supercomputers. The method will be described in some detail in the talk and will conclude with one or two illustrative examples. 

Bio

Dr. Barry I. Schneider is a staff member of the NIST Applied and Computational Mathematics Division. He is also a General Editor for the DLMF project. He received his B.S. in chemistry from Brooklyn College, his M.S. in chemistry from Yale University and a Ph.D. in theoretical chemistry from the Univ. of Chicago. Before coming to NIST in 2014, he was a postdoctoral research associate at the University of Southern California (1969-1970), and a staff member of the General Telephone and Electronics Laboratory (1970-1972). He joined the Theoretical Division of Los Alamos National Laboratory (1972-1991) and then the National Science Foundation (1991-2013 ). Schneider’s current research interests span theoretical chemistry, atomic and molecular physics, numerical methods and high-performance computing. His current principal focus is developing novel methods for the solution of the time dependent Schrödinger equation in ultra-short, and intense laser fields.

Speaker

Barry Schneider

Date

Thursday, February 26, 2015

Time

1 pm - 2 pm

Location

Laufer Center Room 101

Media