Related papers: First-principles calculations for attosecond elect…
Attosecond streaking of photoelectrons emitted by extreme ultraviolet light has begun to reveal how electrons behave during their transport within simple crystalline solids. Many sample types within nanoplasmonics, thin-film physics, and…
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex…
Time-resolved investigations of ultrafast electronic and molecular dynamics were not possible until recently. The typical time scale of these processes is in the picosecond to attosecond realm. The tremendous technological progress in…
Optical pulses are routinely used to drive dynamical changes in the properties of solids. In quantum materials, many new phenomena have been discovered, including ultrafast transitions between electronic phases, switching of ferroic orders…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
Attosecond science is based on steering of electrons with the electric field of well-controlled femtosecond laser pulses. It has led to, for example, the generation of XUV light pulses with a duration in the sub-100-attosecond regime, to…
Ultrafast electron dynamics of solids after an absorption of femtosecond laser pulse is governed by electron-electron, electron-phonon, phonon-electron, and phonon-phonon collisions. It is of importance to construct a framework for…
In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
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…
Thermodynamic principles are often deceptively simple and yet surprisingly powerful. We show how a simple rule, such as the net flow of energy in and out of a moving atom under nonequilibrium steady state condition, can expose the…
Light nuclei at room temperature and below exhibit a kinetic energy which significantly deviates from the predictions of classical statistical mechanics. This quantum kinetic energy is responsible for a wide variety of isotope effects of…
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to the…
Calculations of nonequilibrium processes become increasingly feasable in quantum field theory from first principles. There has been important progress in our analytical understanding based on 2PI generating functionals. In addition, for the…
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…
Attosecond science is well developed for atoms and promising results have been obtained for molecules and solids. Here, we review the first steps in developing attosecond time-resolved measurements in liquids. These advances provide access…
Coulomb collisions, at appreciable ratios (\eta) of the electron to the neutral particle density, influence significantly the electron kinetics in particle swarms and in plasmas of gas discharges. This paper introduces a combination of…
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is…
The simulation of non-equilibrium electron distributions is essential for capturing light-metal interactions and therefore the study of photoabsorption, photocatalysis, laser ablation, and many other phenomena. Current methodologies, such…
The electron motion in atoms and molecules is at the heart of all phenomena in nature that occur outside the nucleus. Recently, ultrafast electron and X-ray imaging tools have been developed to image the ultrafast dynamics of matter in real…