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DOE OSTI · 1782716

A Multireference Approach to Electron and Electron–Nuclear Dynamics in Nanomaterials (Final Report)

Levine, Benjamin G.
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Abstract

Many important chemical and physical phenomena involve dynamics on large number of electronic states. Thus, there is a critical need to develop methods to simulate dynamics in dense manifolds of states. Towards this end, we have: a) developed the multiple cloning in dense manifolds of states (MCDMS) method, which is capable of accurately modeling the quantum mechanical coherence between populations on a large number of electronic states, b) implemented MCDMS into the free, open-source PySpawn software package, c) developed graphics processing unit-accelerated algorithms modeling electron dynamics in light fields via Floquet time-dependent configuration interaction (F-TDCI), and d) critically compared different orbital bases in order to achieve an accurate and efficient F-TDCI expansion. This grant ended in August 2020, when our group moved to from Michigan State University to Stony Brook University, where this project continues under grant number DE-SC0021643.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYNonadiabatic Molecular DynamicsQuantum ChemistryTheoretical Chemistry

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Levine, Benjamin G.. 2021-05-13. A Multireference Approach to Electron and Electron–Nuclear Dynamics in Nanomaterials (Final Report). https://doi.org/10.2172/1782716

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