scholarly journals Quantum dynamics simulation of intramolecular singlet fission in covalently linked tetracene dimer

2021 ◽  
Vol 155 (19) ◽  
pp. 194101
Author(s):  
Sam Mardazad ◽  
Yihe Xu ◽  
Xuexiao Yang ◽  
Martin Grundner ◽  
Ulrich Schollwöck ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Dynamics Simulation ◽  
Singlet Fission ◽  
Covalently Linked

Vibronic coupling density analysis and quantum dynamics simulation for singlet fission in pentacene and its halogenated derivatives

2020 ◽  
Vol 153 (13) ◽  
pp. 134302
Author(s):  
Takanori Nagami ◽  
Takayoshi Tonami ◽  
Kenji Okada ◽  
Wataru Yoshida ◽  
Hajime Miyamoto ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Vibronic Coupling ◽  
Dynamics Simulation ◽  
Singlet Fission ◽  
Density Analysis

First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by MolecularπStacking

2015 ◽  
Vol 115 (10) ◽  
Author(s):  
Hiroyuki Tamura ◽  
Miquel Huix-Rotllant ◽  
Irene Burghardt ◽  
Yoann Olivier ◽  
David Beljonne
Keyword(s):  
First Principles ◽  
Quantum Dynamics ◽  
Singlet Fission ◽  
Thermally Activated

On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers

2016 ◽  
Vol 18 (11) ◽  
pp. 7751-7761 ◽  
Author(s):  
Xintian Feng ◽  
Anna I. Krylov
Keyword(s):  
Singlet Fission ◽  
Covalently Linked

Electronic factors controlling singlet fission (SF) rates are investigated in covalently linked dimers of tetracene.

scholarly journals Open Quantum Dynamics Theory on the Basis of Periodical System-Bath Model for Discrete Wigner Function

2021 ◽  
Author(s):  
Yuki Iwamoto ◽  
Yoshitaka Tanimura
Keyword(s):  
Distribution Function ◽  
Quantum Dynamics ◽  
Degrees Of Freedom ◽  
Wigner Distribution ◽  
Equations Of Motion ◽  
Heat Bath ◽  
Planck Equation ◽  
Mesh Size ◽  
Dynamics Simulation ◽  
Open Quantum

Abstract Discretizing distribution function in a phase space for an efficient quantum dynamics simulation is non-trivial challenge, in particular for a case that a system is further coupled to environmental degrees of freedom. Such open quantum dynamics is described by a reduced equation of motion (REOM) most notably by a quantum Fokker-Planck equation (QFPE) for a Wigner distribution function (WDF). To develop a discretization scheme that is stable for numerical simulations from the REOM approach, we find that a two-dimensional (2D) periodically invariant system-bath (PISB) model with two heat baths is an ideal platform not only for a periodical system but also for a system confined by a potential. We then derive the numerically ''exact'' hierarchical equations of motion (HEOM) for a discrete WDF in terms of periodically invariant operators in both coordinate and momentum spaces. The obtained equations can treat non-Markovian heat-bath in a non-perturbative manner at finite temperatures regardless of the mesh size. The stability of the present scheme is demonstrated in a high-temperature Markovian case by numerically integrating the discrete QFPE with by a coarse mesh for a 2D free rotor and harmonic potential systems for an initial condition that involves singularity.

Quantum dynamics simulation of the ultrafast photoionization of Li2

2001 ◽  
Vol 114 (3) ◽  
pp. 1259-1271 ◽  
Author(s):  
Lorenzo Pesce ◽  
Zohar Amitay ◽  
Radoslaw Uberna ◽  
Stephen R. Leone ◽  
Mark Ratner ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Dynamics Simulation

Quantum dynamics simulation with approximate eigenstates

1995 ◽  
Vol 103 (15) ◽  
pp. 6665-6676 ◽  
Author(s):  
Tim H. Murphrey ◽  
Peter J. Rossky
Keyword(s):  
Quantum Dynamics ◽  
Dynamics Simulation
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