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 - 2009 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated " m -mixing" problem. / Reuter, Matthew G.; Ratner, Mark A; Seideman, Tamar.
In: Journal of Chemical Physics, Vol. 131, No. 9, 094108, 2009.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A fast method for solving both the time-dependent Schrödinger equation in angular coordinates and its associated " m -mixing" problem
AU - Reuter, Matthew G.
AU - Ratner, Mark A
AU - Seideman, Tamar
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=69949166899&partnerID=8YFLogxK
U2 - 10.1063/1.3213436
DO - 10.1063/1.3213436
M3 - Article
VL - 131
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 9
M1 - 094108
ER -