相关论文: Multi-dimensional Tensor Network Simulation of Ope…
Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation of the SF process in the stacked polyacene dimer by…
In this work we study singlet fission in tetracene para-dimers, covalently linked by a phenyl group. In contrast to most previous works, we account for the full quantum dynamics of the combined excitonic and vibrational system. For our…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
The importance of singlet fission as a fundamental process with a variety of implications in energy harvesting cannot be overstated. The challenge is in characterizing the energy states of these large singlet fission molecular aggregates…
Tree tensor network states (TTNSs) combined with the density matrix renormalization group (DMRG) are emerging as powerful tools for vibrational and vibronic structure simulations in molecules with strong coupling and fluxionality. In this…
Open quantum systems provide a conceptually simple setting for the exploration of collective behavior stemming from the competition between quantum effects, many-body interactions, and dissipative processes. They may display dynamics…
Singlet exciton fission (SEF) is initiated by ultrafast internal conversion of a singlet exciton into a correlated triplet pair (TT)1. The `reaction coordinates' for ultrafast SEF even in archetypal systems such as pentacene thin film…
Open many-body quantum systems play an important role in quantum optics and condensed-matter physics, and capture phenomena like transport, interplay between Hamiltonian and incoherent dynamics, and topological order generated by…
Singlet fission (SF) is an electronic transition that in the last decade has been under the spotlight for its applications in optoelectronics, from photovoltaics to spintronics. Despite considerable experimental and theoretical…
We develop and employ general Tree Tensor Networks (TTNs) to compute the vibrational spectra for two model systems: a set of 64-dimensional coupled oscillators and acetonitrile. We explore various tree architectures, ranging from the simple…
Singlet fission, the molecular process through which photons are effectively converted into pairs of lower energy triplet excitons, holds promise as a means of boosting photovoltaic device efficiencies. In the preceding article of this…
In the regime of strong coupling between molecular excitons and confined optical modes, the intra-molecular degrees of freedom are profoundly affected, leading to a reduced vibrational dressing of polaritons compared to bare electronically…
Tree tensor network states (TTNS) decompose the system wavefunction to the product of low-rank tensors based on the tree topology, serving as the foundation of the multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) method. In…
We introduce an efficient method TTN-HEOM for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme to the…
Digital quantum computers have the potential to simulate complex quantum systems. The spin-boson model is one of such systems, used in disparate physical domains. Importantly, in a number of setups, the spin-boson model is open, i.e. the…
In the preceding paper, we assembled the theoretical components necessary for a unified framework of singlet fission, a type of multiexciton generation producing two triplet excitons from one singlet exciton. In this paper, we apply our…
Recent time-resolved spectroscopic experiments have indicated that vibronic coupling plays a vital role in facilitating the process of singlet fission. In this work, which forms the first article of a series, we set out to unravel the…
Singlet fission is a spin-allowed exciton multiplication process in organic semiconductors that converts one spin-singlet exciton to two triplet excitons. It offers the potential to enhance solar energy conversion by circumventing the…
Based on the Frenkel-charge transfer (CT) mixing model of singlet fission (SF), we incorporate both the local and nonlocal phonon baths in the Hamiltonian and adopt the algorithm of time-dependent density matrix renormalization group to…
Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, as a tool to…