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

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

Download Full-text

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

Physical Review Letters ◽

10.1103/physrevlett.115.107401 ◽

2015 ◽

Vol 115 (10) ◽

Cited By ~ 101

Author(s):

Hiroyuki Tamura ◽

Miquel Huix-Rotllant ◽

Irene Burghardt ◽

Yoann Olivier ◽

David Beljonne

Keyword(s):

First Principles ◽

Quantum Dynamics ◽

Singlet Fission ◽

Thermally Activated

Download Full-text

Non-adiabatic quantum dynamics simulation using classical baths

Classical and Quantum Dynamics in Condensed Phase Simulations ◽

10.1142/9789812839664_0022 ◽

1998 ◽

Cited By ~ 5

Author(s):

PETER J. ROSSKY

Keyword(s):

Quantum Dynamics ◽

Dynamics Simulation

Download Full-text

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

10.21203/rs.3.rs-670377/v1 ◽

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.

Download Full-text