Electronic Structure and Nonadiabatic Dynamics of Atomic Silver Nanowire–N2 Systems

2020 ◽  
Vol 124 (38) ◽  
pp. 20834-20845
Author(s):  
Olivia A. Hull ◽  
David B. Lingerfelt ◽  
Xiaosong Li ◽  
Christine M. Aikens
Keyword(s):  
Electronic Structure ◽  
Silver Nanowire ◽  
Nonadiabatic Dynamics ◽  
Atomic Silver

Photophysics of Auramine-O: electronic structure calculations and nonadiabatic dynamics simulations

2016 ◽  
Vol 18 (1) ◽  
pp. 403-413 ◽  
Author(s):  
Bin-Bin Xie ◽  
Shu-Hua Xia ◽  
Xue-Ping Chang ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Auramine O ◽  
Dynamics Simulations ◽  
Structure Calculations

Sequential vs. concerted S1 relaxation pathways.

Nonadiabatic dynamics simulation of keto isocytosine: a comparison of dynamical performance of different electronic-structure methods

2017 ◽  
Vol 19 (29) ◽  
pp. 19168-19177 ◽  
Author(s):  
Deping Hu ◽  
Yan Fang Liu ◽  
Andrzej L. Sobolewski ◽  
Zhenggang Lan
Keyword(s):  
Electronic Structure ◽  
Dynamics Simulation ◽  
Nonadiabatic Dynamics ◽  
Electronic Structure Methods ◽  
Reaction Channels ◽  
Dynamics Simulations

Different reaction channels are obtained in the nonadiabatic dynamics simulations of isocytosine at CASSCF and ADC(2) levels.

Electronic structure calculations and nonadiabatic dynamics simulations of excited-state relaxation of Pigment Yellow 101

2018 ◽  
Vol 20 (9) ◽  
pp. 6524-6532 ◽  
Author(s):  
Meng Che ◽  
Yuan-Jun Gao ◽  
Yan Zhang ◽  
Shu-Hua Xia ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Dynamics Simulations ◽  
Structure Calculations

Pigment Yellow 101 (PY101) is widely used as a typical pigment due to its excellent excited-state properties.

scholarly journals Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

2021 ◽  
Author(s):  
Yinan Shu ◽  
Linyao Zhang ◽  
Shaozeng Sun ◽  
Yudong Huang ◽  
Donald Truhlar ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Wave Functions ◽  
Matrix Elements ◽  
Nonadiabatic Dynamics ◽  
Time Step ◽  
Coupling Matrix ◽  
Surface Hopping ◽  
New Methods ◽  
Electronic Structure Methods ◽  
Curvature Driven

Direct dynamics by mixed quantum–classical nonadiabatic methods is an important tool for understanding processes involving multiple electronic states. Very often, the computational bottleneck of such direct simulation comes from electronic structure theory. For example, at every time step of a trajectory, nonadiabatic dynamics requires potential energy surfaces, their gradients, and the matrix elements coupling the surfaces. The need for the couplings can be alleviated by employing the time derivatives of the wave functions, which can be evaluated from overlaps of electronic wave functions at successive timesteps. However, evaluation of overlap integrals is still expensive for large systems. In addition, for electronic structure methods for which the wave functions or the coupling matrix elements are not available, nonadiabatic dynamics algorithms become inapplicable. In this work, building on recent work by Baeck and An, we propose new nonadiabatic dynamics algorithms that only require adiabatic potential energies and their gradients. The new methods are named curvature- driven coherent switching with decay of mixing (κCSDM) and curvature-driven trajectory surface hopping (κTSH). We show how powerful these new methods are in terms of computer time and good agreement with methods employing nonadiabatic coupling vectors computed in conventional ways. The lowering of the computational cost will allow longer nonadiabatic trajectories and greater ensemble averaging to be affordable, and the ability to calculate the dynamics without electronic structure coupling matrix elements extends the dynamics capability to new classes of electronic structure methods.

scholarly journals Excited-state intramolecular proton transfer to carbon atoms: nonadiabatic surface-hopping dynamics simulations

2015 ◽  
Vol 17 (15) ◽  
pp. 9687-9697 ◽  
Author(s):  
Shu-Hua Xia ◽  
Bin-Bin Xie ◽  
Qiu Fang ◽  
Ganglong Cui ◽  
Walter Thiel
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Proton Transfer ◽  
Intramolecular Proton Transfer ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Dynamics Simulations

The combined electronic structure computations and nonadiabatic dynamics simulations show that excited-state intramolecular proton transfer to carbon atoms can be ultrafast.

Time Resolved Photoelectron Spectroscopy as a Test of Electronic Structure and Nonadiabatic Dynamics

2021 ◽  
pp. 5099-5104
Author(s):  
Pratip Chakraborty ◽  
Yusong Liu ◽  
Samuel McClung ◽  
Thomas Weinacht ◽  
Spiridoula Matsika
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Nonadiabatic Dynamics ◽  
Time Resolved

Combining Meyer–Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application

2019 ◽  
Vol 21 (31) ◽  
pp. 17109-17117 ◽  
Author(s):  
Diandong Tang ◽  
Wei-Hai Fang ◽  
Lin Shen ◽  
Ganglong Cui
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Nonadiabatic Dynamics ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Structure Calculations

The MM/SQC method combined with electronic structure calculations at the level of OM2/MRCI and on-the-fly nonadiabatic dynamics simulations.

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