Related papers: Non-Adiabatic Dynamics around a Conical Intersecti…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…
Diabatization of the molecular Hamiltonian is a standard approach to removing the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the…
The present work focuses on the calculation of a non-adiabatic transition probability between two states which may or may not cross with each other and are coupled to each other by a moving $\delta$ function potential. Here, the time…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…
We show that techniques of spatial adiabatic passage can be used to realise an electron interferometer in a geometry analogous to a conventional Aharonov-Bohm ring, with transport of the particle through the device modulated using coherent…
Exceptional points, the spectral degeneracy points in the complex parameter space, are fundamental to non-Hermitian quantum systems. The dynamics of non-Hermitian systems in the presence of exceptional points differ significantly from those…
We explore the evolution of a strongly interacting dissipative quantum Ising spin chain that is driven by a slowly varying time-dependent transverse field. This system possesses an extensive number of instantaneous (adiabatic) stationary…
In the real-time manipulation of quantum states, it is necessary to dynamically control the parameters of the system's Hamiltonian. We have studied the survival probability during the conveyance of a particle by a trapping potential, where…
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…
In condensed matter systems with the Coulomb interaction playing an important role one expects, besides the on-site (local) Hubbard-type interaction, that also other (non-local) terms depending on the site occupancy, known as correlated or…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
The anomalous dynamical evolution and the crossing of nonadiabatic energy levels are investigated for exactly solvable time-dependent quantum systems through a reverse-engineering scheme. By exploiting a typical driven model, we elucidate…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…
We theoretically investigate internal conversion processes of a photoexcited molecule in a condensed phase. The molecular system is described by two-dimensional adiabatic ground and excited potential energy surfaces (PESs) that are coupled…
Open quantum systems described by a non-Hermitian Hamiltonian exhibit rich dynamics due to the topology of their complex energy spectrum. By encircling an exceptional point degeneracy, this topology allows for topological state transport,…
The non-radiative electron-relaxation dynamics in C$_{60}$ molecule is studied after selective initial photoexcitations. The methodology includes nonadibabtic molecular simulation combined with time-dependent density functional theory (DFT)…
Exceptional points (EPs) have attracted extensive research interest due to their intriguing properties. One of the hallmarks of EP physics is that dynamically encircling the EPs induces chiral mode switching, arising from the breakdown of…
We propose a systematic approach to the basis set extension for nonadiabatic dynamics of entangled combination of nuclear coherent states (CSs) evolving according to the time-dependent variational principle (TDVP). TDVP provides a rigorous…
When a quantum system is driven adiabatically through a parametric cycle in a degenerate Hilbert space, the state would acquire a non-Abelian geometric phase, which is stable and forms the foundation for holonomic quantum computation (HQC).…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…