Multielectron wave-packet propagation: general theory and application.
An ab initio method for multielectron wave-packet propagation in relatively large systems is presented. It allows the description of ultrafast electron dynamics processes before the coupling with the nuclear motion becomes important. The method is applied to the amino acid glycine for the investigation of the migration of hole charge following the ionization of the system. Two different mechanisms of ultrafast charge migration are identified and discussed. It is shown that the electron correlation can be the driving force for the charge-transfer dynamics in glycine.
Kuleff
Alexander I
AI
Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany. alexander.kuleff@pci.uni-heidelberg.de
Breidbach
Jörg
J
Cederbaum
Lorenz S
LS