Abstract
An efficient split-operator technique for solving the time-dependent Schrödinger equation in an angular coordinate system is presented, where a fast spherical harmonics transform accelerates the conversions between angle and angular momentum representations. Unlike previous techniques, this method features facile inclusion of azimuthal asymmetries (solving the " m -mixing" problem), adaptive time stepping, and favorable scaling, while simultaneously avoiding the need for both kinetic and potential energy matrix elements. Several examples are presented.
| Original language | English |
|---|---|
| Article number | 094108 |
| Journal | Journal of Chemical Physics |
| Volume | 131 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - Sep 14 2009 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Reuter, M. G., Ratner, M. A., & Seideman, T. (2009). A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated " m -mixing" problem. Journal of Chemical Physics, 131(9), [094108]. https://doi.org/10.1063/1.3213436