Excited State Dynamics with Quantum Trajectories

被引：4
|
作者：
Curchod, Basile F. E. [1 ]
Rothlisberger, Ursula [1 ]
Tavernelli, Ivano [1 ]
机构：
[1] EPFL SB ISIC LCBC, CH-1015 Lausanne, Switzerland
来源：
CHIMIA | 2012年 / 66卷 / 04期
关键词：
Born-Oppenheimer approximation; Linear-response time-dependent density functional theory Nonadiabatic dynamics; Quantum trajectories; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-TRANSITIONS; MOLECULAR-DYNAMICS;
D O I：
10.2533/chimia.2012.174
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.
引用
收藏
页码：174 / 177
页数：4
相关论文
共 50 条
  • [41] Femtosecond Quantum Dynamics of Excited-State Evolution of Halide Perovskites: Quantum Chaos of Molecular Cations
    Lee, Yeonghun
    Kim, Hyungjun
    Hong, Ki-Ha
    Cho, Kyeongjae
    JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (19): : 10676 - 10684
  • [42] Micro-Solvated DMABN: Excited State Quantum Dynamics and Dual Fluorescence Spectra
    Gomez, Sandra
    Soysal, Esra N.
    Worth, Graham A.
    MOLECULES, 2021, 26 (23):
  • [43] Excited-State Dynamics of Photoluminescent Gold Nanoclusters and Their Assemblies with Quantum Dot Donors
    Yamazaki, Shiori
    Oh, Eunkeu
    Susumu, Kimihiro
    Medintz, Igor L.
    Scott, Amy M.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 125 (22): : 12073 - 12085
  • [44] Quantum quenches from an excited state
    Delfino, Gesualdo
    Sorba, Marianna
    NUCLEAR PHYSICS B, 2023, 994
  • [45] Signatures of quantum phase transitions and excited state quantum phase transitions in the vibrational bending dynamics of triatomic molecules
    Larese, Danielle
    Perez-Bernal, Francisco
    Iachello, Francesco
    JOURNAL OF MOLECULAR STRUCTURE, 2013, 1051 : 310 - 327
  • [46] Comment on "Quantum wave packet dynamics with trajectories"
    Suñé, J
    Oriols, X
    PHYSICAL REVIEW LETTERS, 2000, 85 (04) : 894 - 894
  • [47] Dynamics of entangled trajectories in quantum phase space
    Xu Feng
    Zheng Yu-Jun
    ACTA PHYSICA SINICA, 2013, 62 (21)
  • [48] Quantum tunneling dynamics using hydrodynamic trajectories
    Bittner, ER
    JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (22): : 9703 - 9710
  • [49] Quantum dynamics through a handful of semiclassical trajectories
    Aieta, Chiara
    Cazzaniga, Marco
    Moscato, Davide
    Lanzi, Cecilia
    Bocchi, Lorenzo
    Costanza, Matteo Michele
    Ceotto, Michele
    Conte, Riccardo
    RENDICONTI LINCEI-SCIENZE FISICHE E NATURALI, 2025,
  • [50] Semiclassical nonadiabatic dynamics of NaFH with quantum trajectories
    Garashchuk, Sophya
    Rassolov, Vitaly A.
    CHEMICAL PHYSICS LETTERS, 2007, 446 (4-6) : 395 - 400
12345