Concepedia

Trajectory-based Nonadiabatic Simulation

Trajectory-Based Nonadiabatic Simulation is a computational methodology in nonadiabatic dynamics that belongs to the class of mixed quantum-classical approaches, distinguished by its use of ensembles of classical nuclear trajectories to model the coupled electronic and nuclear motion while incorporating nonadiabatic transitions through stochastic or deterministic surface-hopping or related propagation schemes.

212

Publications

13.2K

Citations

409

Authors

201

Institutions

Publications per year

2017–2026

93

Parents

Publications

212

The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

Mario Barbatti, Giovanni Granucci, Maurizio Persico et al. · Journal of Photochemistry and Photobiology A Chemistry · 2006 · 503 citations

, , +13

Nonadiabatic dynamics with trajectory surface hopping method

Mario Barbatti · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 500 citations

, , +14

Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory

Enrico Tapavicza, Ivano Tavernelli, Ursula Röthlisberger · Physical Review Letters · 2007 · 378 citations · Full text

, , +17

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories

Chaoyuan Zhu, Shikha Nangia, Ahren W. Jasper et al. · The Journal of Chemical Physics · 2004 · 364 citations · Full text

, , +15

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

International Journal of Quantum Chemistry · 2015 · 288 citations · Full text

, , +17

1–5 of 212

Authors

409

  1. CZ
    Chaoyuan Zhu

    National Yang Ming Chiao Tung University, Taiwan

    11 publications · 904 citations

    11

    h-index

  2. BF
    Basile F. E. Curchod

    École Polytechnique Fédérale de Lausanne, Switzerland

    10 publications · 463 citations

    10

    h-index

  3. DG
    Donald G. Truhlar

    University of Minnesota, United States

    10 publications · 1.3K citations

    10

    h-index

  4. JO
    Jeremy O. Richardson

    ETH Zurich, Switzerland

    9 publications · 425 citations

    9

    h-index

  5. IT
    Ivano Tavernelli

    École Polytechnique Fédérale de Lausanne, Switzerland

    9 publications · 922 citations

    9

    h-index

1–5 of 409

Institutions

201

  1. Centre National de la Recherche Scientifique

    Paris, France

    14 h-index

    33 publications

    1.1K citations

  2. Peking University

    Beijing, China

    11 h-index

    31 publications

    1.3K citations

  3. University of Minnesota

    Minneapolis, United States

    10 h-index

    25 publications

    3.7K citations

  4. ETH Zurich

    Zurich, Switzerland

    9 h-index

    26 publications

    900 citations

  5. University of Pisa

    Pisa, Italy

    9 h-index

    25 publications

    1.7K citations

  6. Chinese Academy of Sciences

    Beijing, China

    9 h-index

    24 publications

    974 citations

  7. Beijing Normal University

    Beijing, China

    9 h-index

    24 publications

    751 citations

  8. National Yang Ming Chiao Tung University

    Hsinchu, Taiwan

    8 h-index

    15 publications

    763 citations

1–8 of 201

Venues

  1. The Journal of Chemical Physics

    77 publications · 5.5K citations

    41

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 22 publications · 962 citations

    19

    h-index

  3. The Journal of Physical Chemistry Letters

    19 publications · 898 citations

    17

    h-index

  4. The Journal of Physical Chemistry A

    18 publications · 1.1K citations

    16

    h-index

  5. Physical Chemistry Chemical Physics

    PCCP · 11 publications · 493 citations

    11

    h-index

1–5