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Abstract
Recent work, particularly by Cederbaum and co-workers, has identified the phenomenon of charge migration, whereby charge flow occurs over a static molecular framework after the creation of an electronic wavepacket. In a real molecule, this charge migration competes with charge transfer, whereby the nuclear motion also results in the re-distribution of charge. To study this competition, quantum dynamics simulations need to be performed. To break the exponential scaling of standard grid-based algorithms, approximate methods need to be developed that are efficient yet able to follow the coupled electronic-nuclear motion of these systems. Using a simple model Hamiltonian based on the ionisation of the allene molecule, the performance of different methods based on Gaussian Wavepackets is demonstrated.
Original language | English |
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Journal | Chemical Physics |
Early online date | 8 Oct 2016 |
DOIs | |
Publication status | E-pub ahead of print - 8 Oct 2016 |
Keywords
- Charge migration
- Charge transfer
- Quantum dynamics simulation
- MCTDH
- GWP method
- Ehrenfest dynamics
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Dive into the research topics of 'Using quantum dynamics simulations to follow the competition between charge migration and charge transfer in polyatomic molecules'. Together they form a unique fingerprint.Projects
- 1 Finished
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Developing the MCTDH Quantum Dynamics Code: Accurate Direct Dynamics of Non-Adiabatic Phenomena
Worth, G.
Engineering & Physical Science Research Council
1/11/13 → 31/10/16
Project: Research Councils