Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

Curchod, Basile F. E.; Sisto, Aaron; Martinez, Todd J.

doi:10.1021/acs.jpca.6b09962

Title: Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

Journal Article · Thu Dec 15 00:00:00 EST 2016 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.6b09962· OSTI ID:1360220

Curchod, Basile F. E. ^[1]; Sisto, Aaron ^[1];

^[1]

Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

The ultrafast decay dynamics of 4-(N,N-dimethylamino)benzonitrile (DMABN) following photoexcitation was studied with the ab initio multiple spawning (AIMS) method, combined with GPU-accelerated linear-response time-dependent density functional theory (LR-TDDFT). We validate the LR-TDDFT method for this case and then present a detailed analysis of the first ≈200 fs of DMABN excited-state dynamics. Almost complete nonadiabatic population transfer from S₂ (the initially populated bright state) to S₁ takes place in less than 50 fs, without significant torsion of the dimethylamino (DMA) group. Significant torsion of the DMA group is only observed after the nuclear wavepacket reaches S₁ and acquires locally excited electronic character. Here, our results show that torsion of the DMA group is not prerequisite for nonadiabatic transitions in DMABN, although such motion is indeed relevant on the lowest excited state (S₁).

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515; P2ELP2_151927

OSTI ID:: 1360220

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 121, Issue 1; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 43 works

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Discovery of conical intersection mediated photochemistry with growing string methods Aldaz, Cody; Kammeraad, Joshua A.; Zimmerman, Paul M. Physical Chemistry Chemical Physics, Vol. 20, Issue 43 https://doi.org/10.1039/c8cp04703k	journal	January 2018
Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine Xie, Weiwei; Sapunar, Marin; Došlić, Nađa The Journal of Chemical Physics, Vol. 150, Issue 15 https://doi.org/10.1063/1.5084961	journal	April 2019
Excited-state dynamics of molecules with classically driven trajectories and Gaussians Ibele, Lea M.; Nicolson, Angus; Curchod, Basile F. E. Taylor & Francis https://doi.org/10.6084/m9.figshare.9912614.v1	text	January 2019
Excited-state dynamics of molecules with classically driven trajectories and Gaussians Ibele, Lea M.; Nicolson, Angus; Curchod, Basile F. E. Taylor & Francis https://doi.org/10.6084/m9.figshare.9912614	text	January 2019
Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors Peters, Laurens D. M.; Kussmann, Jörg; Ochsenfeld, Christian Journal of Chemical Theory and Computation, Vol. 15, Issue 12 https://doi.org/10.1021/acs.jctc.9b00859	journal	October 2019

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