scholarly journals Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

2019 ◽  
Vol 151 (7) ◽  
pp. 074103 ◽  
Author(s):  
Ellen Mulvihill ◽  
Xing Gao ◽  
Yudan Liu ◽  
Alexander Schubert ◽  
Barry D. Dunietz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Master Equation ◽  
Quantum Master Equation ◽  
Semiclassical Approach ◽  
Nonadiabatic Molecular Dynamics

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

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.

scholarly journals Ion modes in dense ionized plasmas through nonadiabatic molecular dynamics

2020 ◽  
Vol 2 (4) ◽  
Author(s):  
R. A. Davis ◽  
W. A. Angermeier ◽  
R. K. T. Hermsmeier ◽  
T. G. White
Keyword(s):  
Molecular Dynamics ◽  
Ionized Plasmas ◽  
Nonadiabatic Molecular Dynamics

Coarse Master Equation from Bayesian Analysis of Replica Molecular Dynamics Simulations†

2005 ◽  
Vol 109 (14) ◽  
pp. 6479-6484 ◽  
Author(s):  
Saravanapriyan Sriraman ◽  
Ioannis G. Kevrekidis ◽  
Gerhard Hummer
Keyword(s):  
Molecular Dynamics ◽  
Bayesian Analysis ◽  
Master Equation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals QUANTIZATION OF THE TOPOLOGICAL σ-MODEL AND THE MASTER EQUATION OF THE BV FORMALISM

1994 ◽  
Vol 09 (06) ◽  
pp. 491-500 ◽  
Author(s):  
S. AOYAMA
Keyword(s):  
Phase Space ◽  
Master Equation ◽  
Symplectic Structure ◽  
Kähler Manifold ◽  
Quantum Master Equation ◽  
Kahler Manifold ◽  
Invariant States

We quantize the topological σ-model. The quantum master equation of the Batalin-Vilkovisky formalism ΔρΨ=0 appears as a condition which eliminates the exact states from the BRST invariant states Ψ defined by QΨ=0. The phase space of the BV formalism is a supermanifold with a specific symplectic structure, called the fermionic Kähler manifold.

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