Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence – A perspective article published by JPC Letters

https://doi.org/10.1021/acs.jpclett.1c00266

A perspective article has been published by JPC Letters which reports implementation of the AIMC method in the Los Alamos NEXMD software used for simulation of energy transfer in organic molecules excited by light. The work was done by an international group of scientists from US, Argentina and UK but the method was originally developed by Dmitry Makhov and Dmitry Shalashilin at the University of Leeds, and was supported largely by the CHAMPS project.  The method is based on the idea of using phase space in quantum mechanics  and the role  of CHAMPS  was invaluable.

The paper also made it onto the journal cover:

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