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Modeling excited-state molecular dynamics beyond the Born–Oppenheimer regime

Nonadiabatic molecular dynamics is the method of choice for modeling a wide range of excited-state phenomena. Although much progress has been made in improving the usability and efficiency of ground-state calculations, there are still challenges in translating this advance to the excited state.

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Fig. 1: Schematic flow of NAMD development.


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The work at Los Alamos National Laboratory (LANL) was supported by the LANL Directed Research and Development Funds (LDRD) and the Center for Integrated Nanotechnologies (CINT), a US Department of Energy, Office of Science user facility at LANL. S.F.-A. was supported by CONICET, UNQ, and ANPCyT (grant no. PICT-2018-02360). LANL is operated by Triad National Security, LLC, for the US Department of Energy National Nuclear Security Administration under contract no. 89233218CNA000001.

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All authors developed the core manuscript content and outline, wrote the manuscript, and provided revisions. T.R.N. wrote the first manuscript draft. S.T. proposed the illustration concept and T.R.N. created the illustration.

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Correspondence to Sergei Tretiak.

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The authors declare no competing interests.

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Nelson, T.R., Fernandez-Alberti, S. & Tretiak, S. Modeling excited-state molecular dynamics beyond the Born–Oppenheimer regime. Nat Comput Sci 2, 689–692 (2022).

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