NDLI: Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization.

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Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis-trans azobenzene photoisomerization.

Content Provider	Semantic Scholar
Author	Yue, Ling Liu, Yajun Zhu, Chaoyuan
Copyright Year	2018
Abstract	Time-dependent density functional theory (TDDFT) with and without a spin-flip scheme is extensively compared in on-the-fly trajectory surface hopping molecular dynamics with a global switching (GS) algorithm. The simulation is performed for cis-trans azobenzene photoisomerization following the excitation to the S1(nπ*) state that is involved in a conical intersection (CI) between ground and first excited states. This CI is found correctly to be a single-cone (artificial double-cone) structure computed by the TDDFT method with (and without) spin-flip. Nevertheless, simulated quantum yields and lifetimes are in very good agreement; 0.43 and 63 fs (0.34 and 62 fs) for cis-to-trans isomerization, and 0.11 and 2200 fs (0.13 and 1040 fs) for trans-to-cis isomerization, by TDDFT with (and without) a spin-flip scheme. Distributions of excited-state decay, hopping spots and products, as well as typical trajectories have similar patterns and behaviors with and without spin-flip. The global switching trajectory surface hopping method is demonstrated to be well suited to TDDFT on-the-fly dynamic simulation with and without spin-flip. For comparison, previous simulations with the CASSCF method and Tully's fewest-switches trajectory surface hopping method are also addressed.
Starting Page	24123
Ending Page	24139
Page Count	17
File Format	PDF HTM / HTML
DOI	10.1039/c8cp03851a
PubMed reference number	30206584
Journal	Medline
Volume Number	20
Issue Number	37
Alternate Webpage(s)	http://www.rsc.org/suppdata/c8/cp/c8cp03851a/c8cp03851a1.pdf
Alternate Webpage(s)	https://doi.org/10.1039/c8cp03851a
Journal	Physical chemistry chemical physics : PCCP
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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