相关论文: Ehrenfest dynamics implemented in the all-electron…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…
A decade ago Rhie \et (Phys. Rev. Lett. {\bf 90}, 247201 (2003)) reported that when ferromagnetic nickel is subject to an intense ultrashort laser pulse, its exchange splitting is reduced quickly. But to simulate such reduction remains a…
The coupling of excited states and ionic dynamics is the basic and challenging point for the materials response at extreme conditions. In laboratory, the intense laser produces transient nature and complexity with highly nonequilibrium…
We study the electron-energy loss spectra of strongly correlated electronic systems doped away from half-filling using dynamical mean-field theory ($d=\infty$). The formalism can be used to study the loss spectra in the optical (${\bf…
An exact diagonalization technique is used to investigate the low-lying excited polaron states in the Holstein model for the infinite one-dimensional lattice. For moderate values of the adiabatic ratio, a new and comprehensive picture,…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
The probing of coherent lattice vibrations in solids has been conventionally carried out using time-resolved transient spectroscopy where only the relative oscillation amplitude can be obtained. Using time-resolved X-ray techniques,…
We consider a charged particle driven by a time-dependent flux threading a quantum ring. The dynamics of the charged particle is investigated using classical treatment, Fourier expansion technique, time-evolution method, and…
We study strong field molecular ionization using few- (four to ten) cycle laser pulses. Employing a supercontinuum light source, we are able to tune the optical laser wavelength (photon energy) over a range of about $\sim$200 nm (500 meV).…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Current advances in ultrafast electron microscopy make it possible to combine optical pumping of a nanostructure and electron beam probing with sub{\aa}ngstrom and femtosecond spatiotemporal resolution. We present a theory predicting that…
A simplified form and some possible theoretical resolutions so-called Ehrenfest's Paradox is described. A relation between physical consequences of this relativistic Paradox and the charge density of a tokamak plasma is shown. Plasma…
We describe coupled electron-phonon systems semiclassically - Ehrenfest dynamics for the phonons and quantum mechanics for the electrons - using a classical Monte Carlo approach that determines the nonequilibrium response to a large pump…
We analyze ultrafast tunneling experiments in which electron transport through a localized orbital is induced by a single cycle THz pulse. We include both electron-electron and electron-phonon interactions on the localized orbital using the…
Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic…
We consider a system of N non-relativistic spinless quantum particles (``electrons'') interacting with a quantized scalar Bose field (whose excitations we call ``photons''). We examine the case when the velocity v of the electrons is small…
Ultrafast laser excitation of a metal causes correlated, highly nonequilibrium dynamics of electronic and ionic degrees of freedom, which are however only poorly captured by the widely-used two-temperature model. Here we develop an…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…
The dynamics of an electron in a strong laser field can be significantly altered by radiation reaction. This usually results in a strongly damped motion, with the electron losing a large fraction of its initial energy. Here we show that the…