Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

Parker, Shane M.; Roy, Saswata; Furche, Filipp

doi:10.1039/C9CP03127H

Title: Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

Journal Article · Thu Aug 29 00:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/C9CP03127H· OSTI ID:1559364

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Department of Chemistry, University of California, Irvine, Irvine, USA

We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density functional theory (TDDFT) framework using atom-centered basis functions. Our scheme is based on quadratic response theory and includes orbital relaxation terms neglected in previous approaches. Simultaneous computation of multiple derivative couplings and energy gradients enables efficient multistate nonadiabatic molecular dynamics simulations in conjunction with Tully's fewest switches surface hopping (SH) method. We benchmark the thus obtained multistate TDDFT-SH scheme by simulating ultrafast decay of UV-photoexcited thymine, for which accurate gas-phase data from ultrafast spectroscopy experiments are available. The calculations predict a fast 153 fs decay from the bright S₂ to the dark S₁ excited state, followed by a much slower 14 ps S₁ deactivation to the ground state; statistical uncertainties were estimated using bootstrap sampling. These results agree well with the experimentally observed time constants of 100–200 fs and 5–7 ps, respectively, unlike previous multiconfigurational self-consistent field and second-order algebraic diagrammatic construction calculations. Furthermore, our results support the S₁-trapping hypothesis. For thymine, the computational cost of a single TDDFT-SH time-step including the lowest 3 states, all couplings and gradients, is ~5 times larger than the cost of a single Born–Oppenheimer dynamics time step for the ground state in our implementation. Thus, ps nonadiabatic dynamics simulations using multistate hybrid TDDFT-SH for systems with up to ~100 atoms are possible without drastic approximations on single workstation nodes. Our implementation will be made available through Turbomole.

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Research Organization:: Univ. of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Arnold O. Beckman Postdoctoral Fellowship

Grant/Contract Number:: SC0018352

OSTI ID:: 1559364

Alternate ID(s):: OSTI ID: 1612955; OSTI ID: 2281919

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Vol. 21 Journal Issue: 35; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 27 works

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Physics
74 ATOMIC AND MOLECULAR PHYSICS

Title: Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

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