相关论文: Phase Space Bottlenecks in an Adiabatic Marcus Ham…

Surface hopping algorithms, as an important class of quantum dynamics simulation algorithms for non-adiabatic dynamics, are typically performed in the adiabatic representation, which can break down in the presence of ill-defined adiabatic…

An extension of the CCS-method [Chem. Phys. 2004, 304, p. 103-120] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schr\"{o}dinger equation for the motion of the nuclei is solved…

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…

We investigate the well-known Shin-Metiu model for an electronic crossing, using both a standard Born-Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian framework. We show that as long as we are not in the strongly…

The transfer of conserved charges through insulating matter via smooth deformations of the Hamiltonian is known as quantum adiabatic, or Thouless, pumping. Central to this phenomenon are Hamiltonians whose insulating gap is controlled by a…

The equilibrium configuration of an engineering structure, able to withstand a certain loading condition, is usually associated with a local minimum of the underlying potential energy. However, in the nonlinear context, there may be other…

In a quantum system with a smoothly and slowly varying Hamiltonian, which approaches a constant operator at times $t\to \pm \infty$, the transition probabilities between adiabatic states are exponentially small. They are characterized by an…

Electron transfer is an important and fundamental process in chemistry, biology and physics, and has received significant attention in recent years. Perhaps one of the most intriguing questions concerns with the realization of the…

The Marcus theory expression for the rate of non-adiabatic electron transfer is widely used across a range of physical conditions. Although Marcus theory defines the reorganization energy classically, here we show that the reorganization…

Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…

Shortcuts to adiabaticity are strategies for conserving adiabatic invariants under non-adiabatic (i.e. fast-driving) conditions. Here, we show how to extend classical, Hamiltonian shortcuts to adiabaticity to allow the crossing of a…

Motivated by the $\Omega$-spectrum proposal of unique gapped ground states by Kitaev, we study adiabatic cycles in gapped quantum spin systems from various perspectives. We give a few exactly solvable models in one and two spatial…

We investigate coherent and incoherent tunneling phenomena in conditions of crossing diabatic potentials. We consider a model of two crossing parabolic diabatic potentials with an independent of coordinates constant adiabatic coupling. As a…

Marcus theory famously predicts that electron-transfer rates decrease once the thermodynamic driving force exceeds the reorganization energy. Yet many systems instead exhibit Rehm-Weller kinetics, in which the rate saturates rather than…

Many physically interesting models show a quantum phase transition when a single parameter is varied through a critical point, where the ground state and the first excited state become degenerate. When this parameter appears as a coupling…

We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…

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 adiabatic theorem is a fundamental result established in the early days of quantum mechanics, which states that a system can be kept arbitrarily close to the instantaneous ground state of its Hamiltonian if the latter varies in time…

Adiabatic passage employs a slowly varying time-dependent Hamiltonian to control the evolution of a quantum system along the Hamiltonian eigenstates. For processes of finite duration, the exact time evolving state may deviate from the…

It is well known that fewest-switches surface hopping (FSSH) fails to correctly capture the quadratic scaling of rate constants with diabatic coupling in the weak-coupling limit, as expected from Fermi's golden rule and Marcus theory. To…