QP Partitioning for Radiationless Transitions

QP Partitioning for Radiationless Transitions

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This work presents a new implementation of the QP algorithm, a computer method to diagonalize the extremely large matrices arising in multimode vibronic problems. Benchmark calculations are included, showing the accuracy of the program. The QP algorithm is extended to treat multiple electronic surfa...

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Bibliographic Details
Main Author: Lavigne, Cyrille
Other Authors: Brumer, Paul
Language:en_ca
Published: 2014
Subjects:
overlapping resonances
coherent control
conical intersection
pyrazine
benzene radical cation
matrix diagonalization
Wavepacket
Intramolecular
Radiationless
vibronic
0494
Online Access:http://hdl.handle.net/1807/44036

Internet

http://hdl.handle.net/1807/44036

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