相关论文: Ehrenfest+R Dynamics II: A Semiclassical QED Frame…
The dynamics of an electronic system interacting with an electromagnetic field is investigated within mixed quantum-classical theory. Beyond the classical path approximation (where we ignore all feedback from the electronic system on the…
Mixed quantum-classical methods, such as surface hopping and Ehrenfest dynamics, have proven useful for describing molecular processes involving multiple electronic states. These methods require propagating many independent trajectories,…
Following Ehrenfest's approach, the problem of quantum-classical correspondence can be treated in the class of trajectory-coherent functions that approximate as $\h\to 0$ a quantum-mechanical state. This idea leads to a family of systems of…
We propose Ehrenfest Dynamics with Spontaneous Localization (SLED), a decoherence-corrected extension of Ehrenfest dynamics based on the Gisin-Percival quantum-state diffusion (QSD) equation. In SLED, the electronic wavefunction evolves…
Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…
We study theoretically the Raman scattering spectra in the one-dimensional (1D) quantum spin-1/2 antiferromagnets. The analysis reveals that their low-energy dynamics is exquisitely sensitive to various perturbations to the Heisenberg chain…
One key challenge in the study of nonadiabatic dynamics in open quantum systems is to balance computational efficiency and accuracy. Although Ehrenfest dynamics (ED) is computationally efficient and well-suited for large complex systems, ED…
The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one and three dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three…
Transport properties of open chaotic ballistic systems and their statistics can be expressed in terms of the scattering matrix connecting incoming and outgoing wavefunctions. Here we calculate the dependence of correlation functions of…
We discuss the evolution of purity in mixed quantum/classical approaches to electronic nonadiabatic dynamics in the context of the Ehrenfest model. As it is impossible to exactly determine initial conditions for a realistic system, we…
Mixed quantum-classical mechanics descriptions are critical to modeling coupled electron-nuclear dynamics, i.e. non-adiabatic molecular dynamics, relevant to photochemical and photophysical processes. We argue that, for polyatomic…
We solve for the electronic Raman scattering response functions on an infinite-dimensional hypercubic lattice employing dynamical mean field theory. This contribution extends previous work on the nonresonant response to include the mixed…
Simulating electron-ion dynamics using time-dependent density functional theory within an Ehrenfest dynamics scheme can be done in two ways that are in principle exact and identical: propagating time-dependent electronic Kohn-Sham equations…
Raman spectroscopy uses light scattering to extract information on low-energy excitations of solids. The Raman process is described by diagrams which are fourth order in the light-matter interaction, and in particular the resonant…
The quantum kicked rotor (QKR) is known to exhibit dynamical localization in the space of its angular momentum. The present paper is devoted to the systematic first--principal (without a regularizer) diagrammatic calculations of the…
Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is…
We prove six theorems concerning exponentially accurate semiclassical quantum mechanics. Two of these theorems are known results, but have new proofs. Under appropriate hypotheses, they conclude that the exact and approximate dynamics of an…
High-harmonic generation (HHG) is a nonlinear process in which a material sample is irradiated by intense laser pulses, causing the emission of high harmonics of the incident light. HHG has historically been explained by theories employing…
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we develop and contrast trajectory-based nonadiabatic dynamics…
An economic modeling approach for cavity quantum electrodynamics is provided by mean-field dynamics, wherein the optical field is described classically while a self-consistent interaction with quantum emitters is incorporated through the…