Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

Fernandez-Alberti, Sebastian; Makhov, Dmitry V.; Tretiak, Sergei; Shalashilin, Dmitrii V.

doi:10.1039/C5CP07332D

Title: Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach

Journal Article · Thu Mar 10 00:00:00 EST 2016 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C5CP07332D· OSTI ID:1337089

Fernandez-Alberti, Sebastian ^[1]; Makhov, Dmitry V. ^[2]; Tretiak, Sergei ^[3]; Shalashilin, Dmitrii V. ^[2]

Universidad Nacional de Quilmes, Roque Saenz Pena (Argentina)
University of Leeds (United Kingdom)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent diabatic basis (MCE-TDDB) method, a new variant of the MCE approach developed by us for dynamics involving multiple electronic states with numerous abrupt crossings. Excited-state energies, gradients and non-adiabatic coupling terms needed for dynamics simulation are calculated on-the-fly using the Collective Electron Oscillator (CEO) approach. In conclusion, a comparative analysis of our results obtained using MCE-TDDB, the conventional Ehrenfest method and the surface-hopping approach with and without decoherence corrections is presented.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1337089

Report Number(s):: LA-UR-15-29142

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 18, Issue 15; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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