相关论文: Electronic non-adiabatic states

We reconsider the time-dependent Born-Oppenheimer theory with the goal to carefully separate between the adiabatic decoupling of a given group of energy bands from their orthogonal subspace and the semiclassics within the energy bands. Band…

Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…

We propose a new model of nonlinear electrodynamics with three parameters. Born-Infeld electrodynamics and exponential electrodynamics are particular cases of this model. The phenomenon of vacuum birefringence is studied. We show that there…

We derive an explicit form for the electronic friction as felt by a molecule near a metal surface for the general case that molecule-metal couplings depend on nuclear coordinates. Our work generalizes a previous study by von Oppen et al…

We look at the time dependent fluctuations of the electrical charge in an open 1D quantum system represented by a quantum dot experiencing random lateral motion. In essentially non-adiabatic settings we study both diffusive and ballistic…

Assemblies of highly excited Rydberg atoms in an ultracold gas can be set into motion by a combination of van-der-Waals and resonant dipole-dipole interactions. Thereby, the collective electronic Rydberg state might change due to…

We present a novel mixed quantum-classical approach to the coupled electron-nuclear dynamics based on the exact factorization of the electron-nuclear wave function, recently proposed in [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys.…

In order to model experimental non-resonant Raman optical activity, chemists must compute a host of second-order response tensors, (e.g. the electric-dipole magnetic-dipole polarizability) and their nuclear derivatives along a set of…

For a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian shape we evaluate all the electron-phonon couplings derived from the one-body and two-body electronic interactions, considering both the adiabatic and…

The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…

Using the method of adiabatic invariants and the Born-Oppenheimer approximation, we have successfully got the excited-state wave functions for a pair of coupled oscillators in the so-called \textit{semiquantum chaos}. Some interesting…

Density functional theory is generalized to incorporate electron-phonon coupling. A Kohn-Sham equation yielding the electronic density $n_U(\mathbf{r})$, a conditional probability density depending parametrically on the phonon normal mode…

The quantum electrodynamic Araki-Sucher correction arising from the interaction between electrons and nuclei is calculated for rovibrational energy levels of the hydrogen molecule and its isotopologues. The corresponding expectation value…

We compare the semiclassical description of NEMS within and beyond the adiabatic approximation. We consider a NEMS model which contains a single phonon (oscillator) mode linearly coupled to an electronic few-level system in contact with…

A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…

Ultralong-range Rydberg molecules provide an exciting testbed for molecular physics at exaggerated scales. In the so-called trilobite and butterfly Rydberg molecules, the Born-Oppenheimer approximation can fail due to strong non-adiabatic…

We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…

From non-linear theory of electromagnetism, suggested in (physics/9801031), follows that non-relativistic equation for scalar potential of electron in the field of nuclei is equivalent to respective Schr\"odinger equation. For mass and…

By applying the Born-Huang expansion, originally developed for coupled nucleus-electron systems, to the full nucleus-electron-photon Hamiltonian of non-relativistic quantum electrodynamics (QED) in the long-wavelength approximation, we…

The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…