Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry

2019 ◽  
Vol 123 (34) ◽  
pp. 7337-7350 ◽  
Author(s):  
Lin Shen ◽  
Diandong Tang ◽  
Binbin Xie ◽  
Wei-Hai Fang
Keyword(s):  
Mean Field ◽  
Field Method ◽  
Quantum Trajectory ◽  
Nonadiabatic Dynamics

scholarly journals Branching Corrected Mean Field Method for Nonadiabatic Dynamics

2020 ◽  
Author(s):  
Jiabo Xu ◽  
Linjun Wang
Keyword(s):  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
High Efficiency ◽  
Mean Field ◽  
Field Method ◽  
Model Systems ◽  
Nonadiabatic Dynamics ◽  
Model Base ◽  
Dynamics Simulations ◽  
Energy Surfaces

When describing nonadiabatic dynamics based on trajectories, severe trajectory branching occurs when the nuclear wave packets on some potential energy surfaces are reflected while those on the remaining surfaces are not. As a result, the traditional Ehrenfest mean field (EMF) approximation breaks down. In this study, two versions of the branching corrected mean field (BCMF) method are proposed. Namely, when trajectory branching is identified, BCMF stochastically selects either the reflected or the non-reflected group to build the new mean field trajectory or splits the mean field trajectory into two new trajectories with the corresponding weights. 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. In fact, BCMF closely reproduces the exact quantum dynamics in all investigated systems, thus highlighting the essential role of branching correction in nonadiabatic dynamics simulations of general systems.

scholarly journals Branching Corrected Mean Field Method for Nonadiabatic Dynamics

2020 ◽  
Author(s):  
Jiabo Xu ◽  
Linjun Wang
Keyword(s):  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
High Efficiency ◽  
Mean Field ◽  
Field Method ◽  
Model Systems ◽  
Nonadiabatic Dynamics ◽  
Model Base ◽  
Dynamics Simulations ◽  
Energy Surfaces

When describing nonadiabatic dynamics based on trajectories, severe trajectory branching occurs when the nuclear wave packets on some potential energy surfaces are reflected while those on the remaining surfaces are not. As a result, the traditional Ehrenfest mean field (EMF) approximation breaks down. In this study, two versions of the branching corrected mean field (BCMF) method are proposed. Namely, when trajectory branching is identified, BCMF stochastically selects either the reflected or the non-reflected group to build the new mean field trajectory or splits the mean field trajectory into two new trajectories with the corresponding weights. 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. In fact, BCMF closely reproduces the exact quantum dynamics in all investigated systems, thus highlighting the essential role of branching correction in nonadiabatic dynamics simulations of general systems.

Nonadiabatic Dynamics Simulation of Photoinduced Ring-Opening Reaction of 2(5H)-Thiophenone with Internal Conversion and Intersystem Crossing

2021 ◽  
Author(s):  
Bin-Bin Xie ◽  
Bo Long Liu ◽  
Xiu-Fang Tang ◽  
Diandong Tang ◽  
Lin Shen ◽  
...  
Keyword(s):  
Ring Opening ◽  
Internal Conversion ◽  
Mean Field ◽  
Dynamics Simulation ◽  
Quantum Trajectory ◽  
Intersystem Crossing ◽  
Nonadiabatic Dynamics ◽  
Field Approach ◽  
Ring Opening Reaction

In the present work, the quantum trajectory mean-field approach, which is able to overcome the overcoherence problem, was generalized to simulate internal conversion and intersystem crossing processes simultaneously. The photoinduced...

Micromechanics Method to Evaluate Fatigue Life of Ni-Based Superalloys during Morphological Evolution

2008 ◽  
Vol 385-387 ◽  
pp. 221-224
Author(s):  
Wen Ping Wu ◽  
Ya Fang Guo ◽  
Yue Sheng Wang
Keyword(s):  
Fatigue Life ◽  
Plastic Strain ◽  
Life Prediction ◽  
Morphological Evolution ◽  
Mean Field ◽  
Prediction Method ◽  
Field Method ◽  
External Stress ◽  
Equivalent Inclusion ◽  
Evolution Of Precipitates

A quantitative life prediction method has been proposed to evaluate fatigue life during morphological evolution of precipitates in Ni-based superalloys. The method is essentially based on Eshelby’s equivalent inclusion theory and Mori-Tanaka’s mean field method. The shape stability and life prediction are discussed when the external stress and matrix plastic strain are applied. The calculated results show that the fatigue life is closely related with microstructures evolution of precipitates. The magnitude and sign of the external stress and matrix plastic strain have an important effect on fatigue life of Ni-based superalloys during the morphological evolution of precipitates.

Extended mean-field method for predicting yield behaviors of porous materials

2007 ◽  
Vol 39 (1) ◽  
pp. 53-63 ◽  
Author(s):  
Masakazu Tane ◽  
Tetsu Ichitsubo ◽  
Masahiko Hirao ◽  
Hideo Nakajima
Keyword(s):  
Porous Materials ◽  
Mean Field ◽  
Field Method

The Applicability of the Mean Field Method in the Optical Bistability

1986 ◽  
pp. 173-177
Author(s):  
I. M. Popescu ◽  
E. N. Stefanescu ◽  
P. E. Sterian
Keyword(s):  
Optical Bistability ◽  
Mean Field ◽  
Field Method ◽  
The Mean
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