Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics.

@article{Peng2019PerformanceOT,
  title={Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics.},
  author={Jiawei Peng and Yu Xie and Deping Hu and Zhenggang Lan},
  journal={The Journal of chemical physics},
  year={2019},
  volume={150 16},
  pages={
          164126
        }
}
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the results of the exact full quantum dynamics. Different implementation details and some derivative approaches were examined. As expected, it is better to perform the trajectory surface hopping calculations in the spin-adiabatic representation or by the local… 
4 Citations

An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics.

TLDR
This work incorporates SOCs between singlet and triplet states into Tully's fewest switches surface hopping algorithm to enable excited-state nonadiabatic dynamics simulations, treating internal conversion and intersystem crossing on an equal footing.

Branching Corrected Mean Field Method for Nonadiabatic Dynamics.

TLDR
As benchmarked in six standard model systems and an extensive model base with two hundred diverse scattering models, BCMF significantly improves the accuracy while retaining the high efficiency of the traditional EMF.

Enhanced Electron Transfer and Spin Flip through Spin-Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulation.

The circumstances of transferred electrons across organic/inorganic interfaces have attracted intensive interest because of the distinctive electronic structure properties of those two components.

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications

TLDR
This review focuses on recent developments in the field of nonadiabatic molecular dynamics (NA-MD), with particular attention given to condensed-matter systems, and highlights some of the challenges that remain to be solved.

References

SHOWING 1-10 OF 132 REFERENCES

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing.

TLDR
A generalized trajectory surface-hopping method for simulating both internal conversion and intersystem crossing processes on an equal footing, which considers hops between adiabatic eigenstates of the non-relativistic electronic Hamiltonian (pure spin states), which is appropriate for sufficiently small spin-orbit coupling.

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings.

TLDR
A semiclassical surface-hopping method which is able to treat arbitrary couplings in molecular systems including all degrees of freedom is presented, in very good agreement with those calculated from exact quantum dynamical simulations.

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation.

TLDR
This work designed two algorithms for the calculation of intersystem crossing transitions, one based on an extended Tully's surface hopping scheme including SOC and the second based on a Landau-Zener approximation applied to the spin sector of the electronic Hilbert space.

Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer

The validity of the quasiclassical trajectory surface hopping method is tested by comparison against accurate quantum dynamics calculations. Two versions of the method, one including electronic

Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations

A semiclassical direct dynamics method for nonadiabatic systems is tested by comparing with quantum wave packet dynamics, looking at the molecular dynamics of the butatriene molecule after formation

Improvement of the Internal Consistency in Trajectory Surface Hopping

This paper addresses the issue of internal consistency in the molecular dynamics with quantum transitions (MDQT) surface hopping method. The MDQT method is based on Tully’s fewest switches algorithm,

A general method to describe intersystem crossing dynamics in trajectory surface hopping

Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological and technological

Trajectory surface hopping study of the O(3P) + ethylene reaction dynamics.

TLDR
This paper presents the first nonadiabatic dynamics study of the title reaction at two center-of-mass collision energies: 0.56 eV and 3.0 eV, and demonstrates that these smaller SOC values are close to being consistent with estimates based on CASSCF calculations.

Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces

A mixed quantum-classical description of nonadiabatic photoreactions such as internal conversion and electron transfer is outlined. In particular the validity and limitations of Tully’s

Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol.

TLDR
The accuracy of two TSH algorithms, Tully's fewest switching algorithm and an algorithm based on the Landau-Zener formula, has been critically evaluated in comparison with exact nonadiabatic quantum dynamics calculations for a model of the photoinduced hydrogen-atom dissociation reaction in phenol.
...