TY - JOUR
T1 - Shifted-update rotation wavepacket propagation with a laser pulse
AU - Engel, Marja
AU - Gruebele, Martin
N1 - Funding Information:
This work was supported by the National Science Foundation.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2007/1/12
Y1 - 2007/1/12
N2 - SUR is the simplest symplectic propagator applicable to quantum wavepacket propagation in the energy representation. We decompose the algorithm into unimodular modules that allow the implementation of complex, time-varying matrix elements. This allows the algorithm to be applied to the propagation of wavepackets coupled to a time-varying classical external field, without changing the scaling of the computational time with system size. An adaptive time step version of the algorithm is implemented.
AB - SUR is the simplest symplectic propagator applicable to quantum wavepacket propagation in the energy representation. We decompose the algorithm into unimodular modules that allow the implementation of complex, time-varying matrix elements. This allows the algorithm to be applied to the propagation of wavepackets coupled to a time-varying classical external field, without changing the scaling of the computational time with system size. An adaptive time step version of the algorithm is implemented.
UR - http://www.scopus.com/inward/record.url?scp=33845588733&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33845588733&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2006.11.016
DO - 10.1016/j.cplett.2006.11.016
M3 - Article
AN - SCOPUS:33845588733
VL - 433
SP - 368
EP - 372
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -