相关论文: Ehrenfest dynamics implemented in the all-electron…
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have…
Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated…
The ultrafast electronic and nuclear dynamics of H2 laser-induced double ionization is studied using a time-dependent wave packet approach that goes beyond the fixed nuclei approximation. The double ionization pathways are analyzed by…
A system of reduced equations is proposed for the electron motion in the strongly-radiation dominated regime for an arbitrary electromagnetic field configuration. The developed approach is used to analyze various scenarios of an electron…
We present an extension of the time-dependent Density Matrix Renormalization Group (t-DMRG), also known as Time Evolving Block Decimation algorithm (TEBD), allowing for the computation of dynamically important excited states of…
Photoionization using attosecond pulses can lead to the formation of coherent superpositions of the electronic states of the parent ion. However, ultrafast electron ejection triggers not only electronic but also nuclear dynamics---leading…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We develop a first-principles approach for the treatment of vibronic interactions in solids that overcomes the main limitations of state-of-the-art electron-phonon coupling formalisms. In particular, anharmonic effects in the nuclear…
Describing partially-condensed Bose gases poses a long-standing theoretical challenge. We present exact stochastic Ehrenfest relations for the stochastic projected Gross-Pitaevskii equation, including both number and energy damping…
We present a study of the relaxation dynamics of the photoexcited conductivity of the impurity states in the low-density electronic glass, phosphorous-doped silicon Si:P. Using optical pump-terahertz probe spectroscopy we find strongly…
The definition of a consistent evolution equation for statistical hybrid quantum-classical systems is still an open problem. In this paper we analyze the case of Ehrenfest dynamics on systems defined by a probability density and identify…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations…
For atoms embedded in dense plasma, the plasma screening effects will greatly alter their structure and dynamics, and then determine the radiation transport properties of the plasma. In the present work, a new statistical model is proposed…
The electron dynamics in counter-propagating laser waves is investigated by employing a novel approach, where the new Hamiltonian is time-independent when the perturbative laser wave is absent. The physical picture of stochastic electron…
We discuss nuclear dynamics at molecule-metal interfaces including non-equilibrium molecular junctions. Starting from the many-body states (pseudoparticle) formulation of the molecule-metal system in the molecular vibronic basis, we…
Two-color laser fields offer significantly enhanced control over electron excitation dynamics under ultrashort intense laser pulses compared to monochromatic fields. However, their strong nonlinearity necessitates computationally expensive…
We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…
General relativistic force-free electrodynamics is one possible plasma-limit employed to analyze energetic outflows in which strong magnetic fields are dominant over all inertial phenomena. The amazing images of black hole shadows from the…
We present the theoretical foundations and the implementation details of a density-functional approach for coupled photons, electrons, and effective nuclei in non-relativistic quantum electrodynamics. Starting point of the formalism is a…