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Code and Data: On the path integral electronic normal modes of the MMST representation of nonadiabatic dynamics

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posted on 2025-10-29, 12:39 authored by Lauren E. CookLauren E. Cook, Timothy J. H. HeleTimothy J. H. Hele
<p dir="ltr">Data and code for the paper: On the electronic normal modes of the Meyer-Miller-Stock-Thoss representation of nonadiabatic dynamics</p><p><br></p><p dir="ltr">Includes data for 4 bead and 8 bead results for a symmetrical and asymmetrical potential matrix for:</p><p dir="ltr">- C_11 correlation function</p><p dir="ltr">- Boltzmann conservation C_I1 correlation function</p><p dir="ltr">- Single trajectory results</p><p dir="ltr">- Histogram for nuclear ring-polymer variable normal modes and normal modes of electronic position</p><p dir="ltr">- Histograms for electronic total population, electronic state 1 population, radius of electronic state 1 population and normal modes of these</p><p dir="ltr">- Histogram of total electronic population and state 1 population calculated from normal modes of MMST variables</p><p><br></p><p dir="ltr">Codes:</p><p dir="ltr">- Code for correlation functions (ensemble and single trajectory) and input file</p><p dir="ltr">- Code for nuclear histogram data creation</p><p dir="ltr">- Code for electronic histogram data creation</p><p dir="ltr">- Code for plotting correlation functions</p><p dir="ltr">- Code for plotting histograms</p><p><br></p><p dir="ltr">Plots:</p><p dir="ltr">-Includes plots from the paper and additional results in folder system</p><p><br></p><p dir="ltr">README - please read for further details</p>

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URF\R1\201502

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