Related papers: Ehrenfest dynamics implemented in the all-electron…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
A mixed quantum-classical approach is introduced which allows the dynamical response of molecules driven far from equilibrium to be modeled. This method is applied to the interaction of molecules with intense, short-duration laser pulses.…
Recent advances in ultrashort laser pulse techniques have opened up a wide variety of applications in both fundamental physics and industrial fields. In this work, $ab$ $initio$ molecular dynamics simulations based on time-dependent density…
We analyze ultrafast electron dynamics in the time domain upon optical excitation of propagating surface plasmon-polaritons (SPs) in metal-dielectric heterostructures. Developing a kinetic model where both local and non-local electron…
We investigate ultrafast vibronic dynamics triggered by intense femtosecond infrared pulses in small molecules. Our study is based on numerical simulations performed with 2D model molecules, and analyzed in the perspective of the renown…
We present a theoretical study of the impact of an electrostatic field combined with non-resonant linearly polarized laser pulses on the rotational dynamics of linear molecules. Within the rigid rotor approximation, we solve the…
We present an implementation of the multiconfiguration time-dependent Hartree-Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a…
Nonadiabatic transition dynamics lies at the core of many electron/hole transfer, photoactivated, and vacuum field-coupled processes. About a century after Ehrenfest proposed "Phasenraum" and the Ehrenfest theorem, we report a conceptually…
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…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
To investigate the mechanism of radiation detection in diamonds, we developed a real time time dependent density functional theory based calculation scheme to evaluate changes in the density of states induced by alpha ray irradiation. A…
An effective theory of laser--plasma based particle acceleration is presented. Here we treated the plasma as a continuous medium with an index of refraction $n_{m}$ in which a single electron propagates. Because of the simplicity of this…
In closed quantum systems, wavepackets can spread exponentially in time due to chaos, forming long-range superpositions in just seconds for ordinary macroscopic systems. A weakly coupled environment is conjectured to decohere the system and…
A wide range of ultrafast phenomena in various atomic, molecular and condense matter systems is governed by electron dynamics. Therefore, the ability to image electronic motion in real space and real time would provide a deeper…
The ultrafast response to an optical pulse excitation of the spin-spin exchange interaction in transition metal anti-ferromagnets is studied within the framework of the time-dependent spin-density functional theory. We propose a formulation…
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Using the Boltzmann transport equation (BTE), we study the evolution of nonequilibrium carrier distributions in simple ($sp$) metals, assumed to have been instantaneously excited by an ultrafast laser pulse with photon energy $h \nu$. The…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…