Ultrafast dynamics with the exact factorization

被引:35
作者
Agostini, Federica [1 ]
Gross, E. K. U. [2 ]
机构
[1] Univ Paris Saclay, Inst Chim Phys UMR8000, CNRS, F-91405 Orsay, France
[2] Hebrew Univ Jerusalem, Fritz Haber Ctr Mol Dynam, Inst Chem, IL-91904 Jerusalem, Israel
基金
欧洲研究理事会;
关键词
ABOVE-THRESHOLD-DISSOCIATION; QUANTUM-CLASSICAL DYNAMICS; MOLECULAR-DYNAMICS; ADIABATIC REPRESENTATION; NONADIABATIC DYNAMICS; BORN-OPPENHEIMER; LASER; H-2(+); WAVEPACKETS; SIMULATION;
D O I
10.1140/epjb/s10051-021-00171-2
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this work, we summarize the major developments leading to the formulation of a trajectory-based approach, derived from the exact factorization equations, capable of dealing with nonadiabatic electronic processes, and including spin-orbit coupling and the non-perturbative effect of an external time-dependent field. This trajectory-based quantum-classical approach has been dubbed coupled-trajectory mixed quantum-classical (CT-MQC) algorithm, whose performance is tested here to study the photo-dissociation dynamics of IBr.
引用
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页数:14
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共 120 条
[1]   Shedding light on correlated electron-photon states using the exact factorization [J].
Abedi, Ali ;
Khosravi, Elham ;
Tokatly, Ilya V. .
EUROPEAN PHYSICAL JOURNAL B, 2018, 91 (08)
[2]   Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion [J].
Abedi, Ali ;
Agostini, Federica ;
Gross, E. K. U. .
EPL, 2014, 106 (03)
[3]   Response to "Comment on 'Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction'" [J. Chem. Phys. 139, 087101 (2013)] [J].
Abedi, Ali ;
Maitra, Neepa T. ;
Gross, E. K. U. .
JOURNAL OF CHEMICAL PHYSICS, 2013, 139 (08)
[4]   Dynamical Steps that Bridge Piecewise Adiabatic Shapes in the Exact Time-Dependent Potential Energy Surface [J].
Abedi, Ali ;
Agostini, Federica ;
Suzuki, Yasumitsu ;
Gross, E. K. U. .
PHYSICAL REVIEW LETTERS, 2013, 110 (26)
[5]   Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction [J].
Abedi, Ali ;
Maitra, Neepa T. ;
Gross, E. K. U. .
JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (22)
[6]   Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function [J].
Abedi, Ali ;
Maitra, Neepa T. ;
Gross, E. K. U. .
PHYSICAL REVIEW LETTERS, 2010, 105 (12)
[7]  
Agostini F, QUANTUM CHEM DYNAMIC, V2021, P531
[8]  
Agostini F., 2018, Handbook of Materials Modeling, P1
[9]   Different flavors of nonadiabatic molecular dynamics [J].
Agostini, Federica ;
Curchod, Basile F. E. .
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2019, 9 (05)
[10]   Electron-nuclear entanglement in the time-dependent molecular wavefunction [J].
Agostini, Federica ;
Gross, E. K. U. ;
Curchod, Basile F. E. .
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2019, 1151 :99-106