相关论文: Non-adiabatic molecular Hamiltonian: Canonical tra…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
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…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
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…
High control in the preparation and manipulation of states is an experimental and theoretical important task in many quantum protocols. Shortcuts to adiabaticity methods allow to obtain desirable states of a adiabatic dynamics but in short…
A system of linearly coupled quantum harmonic oscillators can be diagonalized when the system is dynamically stable using a Bogoliubov canonical transformation. However, this is just a particular case of more general canonical…
General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed Cartesian coordinates to general…
We present an approach for carrying out non-adiabatic molecular dynamics simulations of systems in which non-adiabatic transitions arise from the coupling between the classical atomic motions and a quasi-continuum of electronic quantum…
We evaluate all the electron-phonon couplings derived from the one-body electronic interactions, in both the adiabatic and extreme non-adiabatic limit, for a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian…
The mass-correction functions in the second-order non-adiabatic Hamiltonian are computed for the $^4$He$^+_2$ molecular ion using the variational method, floating explicitly correlated Gaussian functions, and a general…
In this work we study the effects of nonadiabatic external driving on the thermodynamics of an electronic system coupled to two electronic leads and to a phonon mode, with and without damping. In the limit of slow driving, we establish…
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…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
The adiabatic motion of a charged, spinning, quantum particle in a two - dimensional magnetic field is studied. A suitable set of operators generalizing the cinematical momenta and the guiding center operators of a particle moving in a…
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…
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…
The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…
Adiabatic processes driven by non-Hermitian, time-dependent Hamiltonians may be sped up by generalizing inverse engineering techniques based on Berry's transitionless driving algorithm or on dynamical invariants. We work out the basic…
Adiabatic quantum computation is based on the adiabatic evolution of quantum systems. We analyse a particular class of qauntum adiabatic evolutions where either the initial or final Hamiltonian is a one-dimensional projector Hamiltonian on…