Related papers: Exploring the attosecond laser-driven electron dyn…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
Many-body correlations govern a variety of important quantum phenomena such as the emergence of superconductivity and magnetism. Understanding quantum many-body systems is thus one of the central goals of modern sciences. Here we…
Recent works have shown the potential of diffusion models in computer vision and natural language processing. Apart from the classical supervised learning fields, diffusion models have also shown strong competitiveness in reinforcement…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between states are most likely. Systems relevant to photochemical…
We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…
The dynamic response of an interacting electron system is determined by an extension of the relaxation-time approximation forced to obey local conservation laws for number, momentum and energy. A consequence of these imposed constraints is…
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…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
The present tutorial provides an overview of the time-dependent configuration interaction singles (\acs{TDCIS}) scheme applied to nonlinear ionization over a broad photon-energy range. The efficient propagation of the wave function and the…
The time-dependent superfluid local density approximation (TDSLDA) is an extension of the Hohenberg-Kohn density functional theory (DFT) to time-dependent phenomena in superfluid fermionic systems. Unlike linear response theory, which is…
We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation…
Modeling plasmonic catalysis by applying femtosecond laser pulses of high intensity ($10^{13}-10^{15}$ W cm$^{-2}$), although justified by the time-dependent density functional theory (TDDFT) time-scale limitations, can lead to a…
We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties with finding good approximations for the interaction term…
In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any…
Recent advances in electron microscopy trigger the question whether attosecond electron diffraction can resolve atomic-scale electron dynamics in crystalline materials in space and time. Here we explore the physics of the relevant…