Nonadiabatic Nuclear Dynamics of Atomic Collisions Based on Branching Classical Trajectories

Belyaev, Andrey K.; Lebedev, O. V.

doi:10.1088/1742-6596/388/9/092007

Cited by 79 publications

(6 citation statements)

References 8 publications

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“…120 Moreover, as this class of methods does not require propagation of the TDSE, it does not suffer from decoherence problems. 121 In the case of Landau-Zener TSH in adiabatic representation, a convenient way to treat the hopping probability is writing it as [121][122]…”

Section: Alternatives To Fewest-switches Probabilitymentioning

confidence: 99%

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

2018

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Nonadiabatic mixed quantum-classical (NA-MQC) dynamics methods form a class of computational theoretical approaches in quantum chemistry tailored to investigate the time evolution of nonadiabatic phenomena in molecules and supramolecular assemblies. NA-MQC is characterized by a partition of the molecular system into two subsystems: one to be treated quantum mechanically (usually but not restricted to electrons) and another to be dealt with classically (nuclei). The two subsystems are connected through nonadiabatic couplings terms to enforce self-consistency. A local approximation underlies the classical subsystem, implying that direct dynamics can be simulated, without needing precomputed potential energy surfaces. The NA-MQC split allows reducing computational costs, enabling the treatment of realistic molecular systems in diverse fields. Starting from the three most well-established methods-mean-field Ehrenfest, trajectory surface hopping, and multiple spawning-this review focuses on the NA-MQC dynamics methods and programs developed in the last 10 years. It stresses the relations between approaches and their domains of application. The electronic structure methods most commonly used together with NA-MQC dynamics are reviewed as well. The accuracy and precision of NA-MQC simulations are critically discussed, and general guidelines to choose an adequate method for each application are delivered.

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Section: Alternatives To Fewest-switches Probabilitymentioning

confidence: 99%

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

2018

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“…Certain varieties of surface hopping skip the coupling vector calculation . Such is the case of the fewest switches based on local diabatization, , time-derivative couplings, , Belyaev–Lebedev couplings, ,, time-dependent Baeck–An couplings, and Zhu–Nakamura surface hopping . In most of those cases, common practice is enforcing energy conservation by changing the nuclear velocity in the direction of the momentum.…”

Section: Introductionmentioning

confidence: 99%

Recommendations for Velocity Adjustment in Surface Hopping

Toldo,

Mattos,

Pinheiro

et al. 2024

J. Chem. Theory Comput.

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This study investigates velocity adjustment directions after hopping in surface hopping dynamics. Using fulvene and a protonated Schiff base (PSB4) as case studies, we investigate the population decay and reaction yields of different sets of dynamics with the velocity adjusted in either the nonadiabatic coupling, gradient difference, or momentum directions. For the latter, in addition to the conventional algorithm, we investigated the performance of a reduced kinetic energy reservoir approach recently proposed. Our evaluation also considered velocity adjustment in the directions of approximate nonadiabatic coupling vectors. While results for fulvene are susceptible to the adjustment approach, PSB4 is not. We correlated this dependence to the topography near the conical intersections. When nonadiabatic coupling vectors are unavailable, the gradient difference direction is the best adjustment option. If the gradient difference is also unavailable, a semiempirical vector direction or the momentum direction with a reduced kinetic energy reservoir becomes an excellent option to prevent an artificial excess of back hoppings. The precise velocity adjustment direction is less crucial for describing the nonadiabatic dynamics than the kinetic energy reservoir's size.

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“…16 For the nonadiabatic transitions the trajectory surface hopping (TSH) method 17 within the Landau-Zener (LZ) 18,19 formalism was used. The implementation follows earlier work 20,21 for which the transition probability P i→j LZ from state j to k is Figure S1: Panel A: Potential energy curves for the X 3 Σ − g , a 1 ∆ g and the b 1 Σ + g states (black, red and green, respectively) with the crossing region enlarged in the inset. Panel B: SOC between the 3 Σ − g and 1 Σ + g states from the literature (blue 11 and violet 12 ) and the SOC calculated in the present work (orange).…”

Section: Methodsmentioning

confidence: 99%

Formation and Stabilization of Ground and Excited-State Singlet O₂ upon Recombination of ³P Oxygen on Amorphous Solid Water

Pezzella

Koner

Meuwly

2020

J. Phys. Chem. Lett.

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The recombination dynamics of 3 P oxygen atoms on cold amorphous solid water to form triplet and singlet molecular oxygen (O 2 ) is followed under conditions representative for cold clouds. It is found that both, formation of ground state (X 3 Σ − g ) O 2and molecular oxygen in the two lowest singlet states (a 1 ∆ g and b 1 Σ + g ) is possible and that the species can stabilize. The relative proportions of the species is approximately 1:1:1. These results also agree qualitatively with a kinetic model based on simplified wavepacket simulations. As the chemical reactivity of triplet and singlet O 2 is different it is likely that substantial amounts of a 1 ∆ g and b 1 Σ + g oxygen influences the chemical evolution of cold clouds.

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Nonadiabatic Nuclear Dynamics of Atomic Collisions Based on Branching Classical Trajectories

Cited by 79 publications

References 8 publications

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Recommendations for Velocity Adjustment in Surface Hopping

Formation and Stabilization of Ground and Excited-State Singlet O₂ upon Recombination of ³P Oxygen on Amorphous Solid Water

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Nonadiabatic Nuclear Dynamics of Atomic Collisions Based on Branching Classical Trajectories

Cited by 79 publications

References 8 publications

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

Recommendations for Velocity Adjustment in Surface Hopping

Formation and Stabilization of Ground and Excited-State Singlet O2 upon Recombination of 3P Oxygen on Amorphous Solid Water

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Product

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Formation and Stabilization of Ground and Excited-State Singlet O₂ upon Recombination of ³P Oxygen on Amorphous Solid Water