Multiscale quantum propagation using compact-support wavelets in space and time.
Orthogonal compact-support Daubechies wavelets are employed as bases for both space and time variables in the solution of the time-dependent Schrodinger equation. Initial value conditions are enforced using special early-time wavelets analogous to edge wavelets used in boundary-value problems. It is shown that the quantum equations may be solved directly and accurately in the discrete wavelet representation, an important finding for the eventual goal of highly adaptive multiresolution Schrodinger equation solvers. While the temporal part of the basis is not sharp in either time or frequency, the Chebyshev method used for pure time-domain propagations is adapted to use in the mixed domain and is able to take advantage of Hamiltonian matrix sparseness. The orthogonal separation into different time scales is determined theoretically to persist throughout the evolution and is demonstrated numerically in a partially adaptive treatment of scattering from an asymmetric Eckart barrier.
Department of Chemistry, Rice Quantum Institute and Laboratory for Nanophotonics, Rice University, MS 600, Houston, TX 77005-1892, USA.
Haixiang
H
Wang
Ramiro
R
Acevedo
Heather
H
Mollé
Jeffrey L
JL
Mackey
James L
JL
Kinsey
Bruce R
BR
Johnson