What is it about?
We present a practical and accurate method to run molecular dynamics on multiple electronic states. It overcomes long-standing problems of the popular surface hopping algorithm as is demonstrated by model calculations on photosynthetic energy transfer.
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Why is it important?
We present a method that is both simpler to use and more accurate than currently dominating algorithms for multi-state dynamics. It is expected to be useful for atomistic calculations of exciton and charge transfer, in particular in the condensed phase, as well as any other system that requires a mixed quantum-classical description.
Perspectives
It is surprising how well this algorithm works despite being so simple. Or perhaps that's the reason.
Johan Runeson
University of Oxford
Read the Original
This page is a summary of: A multi-state mapping approach to surface hopping, The Journal of Chemical Physics, September 2023, American Institute of Physics,
DOI: 10.1063/5.0158147.
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