Related papers: Surface hopping from the perspective of quantum-cl…
The adiabatic theorem and "shortcuts to adiabaticity" for the adiabatic dynamics of time-dependent decoherence-free subspaces are explored in this paper. Starting from the definition of the dynamical stable decoherence-free subspaces, we…
Fewest-switches surface hopping (FSSH) has emerged as one of the leading methods for modeling the quantum dynamics of molecular systems. While its original formulation was limited to adiabatic populations, the growing interest in the…
Intersystem crossing is a radiationless process that can take place in a molecule irradiated by UV-Vis light, thereby playing an important role in many environmental, biological and technological processes. This paper reviews different…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
The non-Markovian dynamics of open quantum systems is still a challenging task, particularly in the non-perturbative regime at low temperatures. While the Stochastic Liouville-von Neumann equation (SLN) provides a formally exact tool to…
In this paper, we introduce the Floquet Ehrenfest and Floquet surface hopping approaches to study the nonadiabatic dynamics in the laser-dressed solid systems. We demonstrate that these two approaches can be formulated in both real and…
The diagonal Born-Oppenheimer correction (DBOC) stems from the diagonal second derivative coupling term in the adiabatic representation, and it can have an arbitrary large magnitude when a gap between neighbouring Born-Oppenheimer (BO)…
The hierarchical equations of motion (HEOM) for a generalized quantum dissipative system is rigorously constructed in the frameworks of two different stochastic dynamical descriptions, i.e., the non-Markovian quantum state diffusion…
Starting from the Wigner-Moyal equation coupled to Poisson's equation, a simplified set of equations describing nonlinear Landau damping of Langmuir waves is derived. This system is studied numerically, with a particular focus on the…
Although the quantum classical Liouville equation (QCLE) arises by cutting off the exact equation of motion for a coupled nuclear-electronic system at order 1 (1 = $\hbar^0$ ), we show that the QCLE does include Berry's phase effects and…
We consider a basic model of the lossless interaction between a moving two-level atom and a standing-wave single-mode laser field. Classical treatment of the translational atomic motion provides the semiclassical Hamilton-Schrodinger…
The dynamics of local observables in a quantum many-body system can be formally described in the language of open systems. The problem is that the bath representing the complement of the local subsystem generally does not allow the common…
We propose a hierarchical dynamics approach for evaluation of nonequilibrium dynamic response properties of quantum impurity systems. It is based on a hierarchical equations of motion formalism, in conjunction with a linear response theory…
It has been recently realized that dissipative processes can be harnessed and exploited to the end of coherent quantum control and information processing. In this spirit we consider strongly dissipative quantum systems admitting a…
The law of track formation in cloud chambers is derived from the Liouville equation with a simple Lindblad's type generator that describes coupling between a quantum particle and a classical, continuous, medium of two--state detectors.…
We discuss an open driven-dissipative many-body system, in which the competition of unitary Hamiltonian and dissipative Liouvillian dynamics leads to a nonequilibrium phase transition. It shares features of a quantum phase transition in…
This paper provides the first ab-initio on-the-fly example of using the Quasi-Diabatic (QD) scheme for non-adiabatic simulations with diabatic dynamics approaches. The QD scheme provides a seamless interface between diabatic quantum…
The evolution of a mixed quantum-classical system is expressed in the mapping formalism where discrete quantum states are mapped onto oscillator states, resulting in a phase space description of the quantum degrees of freedom. By defining…
Quantum computing offers promising new avenues for tackling the long-standing challenge of simulating the quantum dynamics of complex chemical systems, particularly open quantum systems coupled to external baths. However, simulating such…