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The route towards manipulation of the optoelectronic properties of matter beyond the current limits of electronics starts from a comprehensive study of the ultrafast dynamics triggered by interaction with light. Among them, a fundamental…
We present the first fully ab initio calculations for attosecond transient absorption spectroscopy of atomic krypton with overlapping pump and probe pulses. Within the time-dependent configuration interaction singles (TDCIS) approach, we…
Solids exposed to intense electric fields release electrons through tunnelling. This fundamental quantum process lies at the heart of various applications, ranging from high brightness electron sources in DC operation to petahertz vacuum…
We present a new velocity-gauge real-time, time-dependent density functional tight-binding (VG-rtTDDFTB) implementation in the open-source DFTB+ software package (https://dftbplus.org) for probing electronic excitations in large, condensed…
Time-domain analysis of harmonic fields with sub-cycle resolution is now experimentally viable due to the emergence of sensitive, on-chip techniques for petahertz-scale optical-field sampling. We demonstrate how such a time-domain,…
The advent of pump-probe spectroscopy techniques paved the way to the exploration of the ultrafast dynamics of electrons and phonons in crystalline solids. Following photo-absorption of a pump pulse and the initial electronic…
The quasiparticle spectra of atomically thin semiconducting transition metal dichalcogenides (TMDCs) and their response to an ultrafast optical excitation critically depend on interactions with the underlying substrate. Here, we present a…
The recent demonstration of isolated attosecond pulses from an X-ray free-electron laser (XFEL) opens the possibility for probing ultrafast electron dynamics at X-ray wavelengths. An established experimental method for probing ultrafast…
Studies of ultrafast dynamics along with femtosecond-pulse metrology rely on non-linear processes, induced solely by the exciting/probing pulses or the pulses to be characterized. Extension of these approaches to the extreme-ultraviolet…
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomena on the nanoscale. Thanks to recent developments, it is…
The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the…
Most applications of time-dependent density-functional theory (TDDFT) use the adiabatic local-density approximation (ALDA) for the dynamical exchange-correlation potential Vxc(r,t). An exact (i.e., nonadiabatic) extension of the…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
Attosecond science promises to reveal the most fundamental electronic dynamics occurring in matter and it can develop further by meeting two linked technological goals related to high-order harmonic sources: higher photon flux (permitting…
We study the evolution of a V-type three-level system, whose two resonances are coherently excited and coupled by two ultrashort laser pump and probe pulses, separated by a varying time delay. We relate the quantum dynamics of the excited…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
The electronic structure of atomic quantum systems and their dynamical interaction with light is reflected in transition dipole matrix elements coupling the system's energy eigenstates. In this work, we measure phase shifts of the…
Visualizing the electron dynamics in four dimensions of space and time is crucial to the understanding of several ubiquitous processes in nature. Hence, ultrafast X-ray and electron imaging tools have been developed to probe the dynamics of…
Ultrafast science studies the dynamics of electrons in matter with extreme temporal precision, typically in the attosecond and femtosecond time domain. Recent experimental and theoretical progress has put metal-insulator-metal (MIM)…