Mixed quantum-classical equilibrium in global flux surface hopping

Andrew E. Sifain; Linjun Wang; Oleg V. Prezhdo

doi:10.1063/1.4922162

Mixed quantum-classical equilibrium in global flux surface hopping

The Journal of Chemical Physics ◽

10.1063/1.4922162 ◽

2015 ◽

Vol 142 (22) ◽

pp. 224102 ◽

Cited By ~ 15

Author(s):

Andrew E. Sifain ◽

Linjun Wang ◽

Oleg V. Prezhdo

Keyword(s):

Surface Hopping ◽

Flux Surface ◽

Classical Equilibrium

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Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

Journal of Chemical Theory and Computation ◽

10.1021/ct5003835 ◽

2014 ◽

Vol 10 (9) ◽

pp. 3598-3605 ◽

Cited By ~ 82

Author(s):

Linjun Wang ◽

Dhara Trivedi ◽

Oleg V. Prezhdo

Keyword(s):

Classical Dynamics ◽

Surface Hopping ◽

Flux Surface

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Mixed quantum-classical equilibrium: Surface hopping

The Journal of Chemical Physics ◽

10.1063/1.2955564 ◽

2008 ◽

Vol 129 (4) ◽

pp. 044104 ◽

Cited By ~ 106

Author(s):

J. R. Schmidt ◽

Priya V. Parandekar ◽

John C. Tully

Keyword(s):

Surface Hopping ◽

Classical Equilibrium ◽

Equilibrium Surface

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Communication: Global flux surface hopping in Liouville space

The Journal of Chemical Physics ◽

10.1063/1.4935971 ◽

2015 ◽

Vol 143 (19) ◽

pp. 191102 ◽

Cited By ~ 20

Author(s):

Linjun Wang ◽

Andrew E. Sifain ◽

Oleg V. Prezhdo

Keyword(s):

Surface Hopping ◽

Flux Surface ◽

Liouville Space

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The State primary measurement standard GET 172–2016 of heat flux surface density unit

Izmeritel`naya Tekhnika ◽

10.32446/0368-1025it.2018-3-3-7 ◽

2018 ◽

pp. 3-7

Author(s):

N. I. Rybak ◽

V. Ya. Cherepanov ◽

E. M. Sheinin ◽

V. A. Yamshanov

Keyword(s):

Heat Flux ◽

Surface Density ◽

The State ◽

Measurement Standard ◽

Flux Surface ◽

Density Unit ◽

Primary Measurement ◽

Primary Measurement Standard

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Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

Physical Chemistry Chemical Physics ◽

10.1039/d0cp06104b ◽

2021 ◽

Vol 23 (9) ◽

pp. 5236-5243

Author(s):

Ying Hu ◽

Chao Xu ◽

Linfeng Ye ◽

Feng Long Gu ◽

Chaoyuan Zhu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Dynamics Simulation ◽

Surface Hopping ◽

Nonadiabatic Molecular Dynamics ◽

Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

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Application of Trajectory Surface Hopping to the Study of a Symmetry-Forbidden Intramolecular Hole Transfer Process in Bismethyleneadamantane Cation Radical

Journal of the American Chemical Society ◽

10.1021/ja9917823 ◽

1999 ◽

Vol 121 (48) ◽

pp. 11171-11178 ◽

Cited By ~ 12

Author(s):

Garth A. Jones ◽

Barry K. Carpenter ◽

Michael N. Paddon-Row

Keyword(s):

Transfer Process ◽

Cation Radical ◽

Hole Transfer ◽

Surface Hopping

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Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

Faraday Discussions ◽

10.1039/c9fd00046a ◽

2020 ◽

Vol 221 ◽

pp. 501-525 ◽

Cited By ~ 10

Author(s):

Soumya Ghosh ◽

Samuele Giannini ◽

Kevin Lively ◽

Jochen Blumberger

Keyword(s):

Charge Transfer ◽

Polymer Surface ◽

Nonadiabatic Dynamics ◽

Surface Hopping ◽

Different Temperatures ◽

Ring Polymer ◽

Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

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