Thanks to the high compression of the matrix product state (MPS) form of the wave function
and the efficient site-by-site iterative sweeping optimization algorithm, the density matrix …

Photon energy conversion can be accomplished in many different ways, including the two
opposing manners, down-conversion (ie, singlet fission, SF) and up-conversion (ie, triplet …

Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential
applications. In this work, we try to give a rather detailed theoretical investigation of the SF …

Singlet fission describes the spin-conserving production of two triplet excitons from one
singlet exciton. The existence of a spin-2 (quintet) triplet-pair state as a product of singlet …

A comprehensive picture of polaron and bipolaron physics is essential to understand the
optical absorption spectrum in many materials with electron-phonon interactions. In …

In recent years, the time-dependent variational principle (TDVP) method based on the matrix
product state (MPS) wave function formulation has shown its great power in performing large …

The excited-state dynamics of organic molecules, molecular aggregates, and donor–
acceptor clusters is typically governed by the interplay of electronic excitations and, due to …

Quantum dynamics (QD) simulation is a powerful tool for interpreting ultrafast spectroscopy
experiments and unraveling their microscopic mechanism in out-of-equilibrium excited state …

Understanding the influence of vibrational degrees of freedom on transport through a
heterostructure poses considerable theoretical and numerical challenges. In this work, we …

We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest,
fewest-switches surface-hopping, and multiconfigurational-Ehrenfest dynamics, against …