Related papers: First-principles calculations for attosecond elect…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable…
It is well established that electronic conical intersections (CIs) in molecular systems can be induced by laser light, even in diatomic molecules. The emergence of these light-induced degeneracies leads to strong coupling among electronic,…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
Electron transport through a nanostructure can be characterized in part using concepts from classical fluid dynamics. It is thus natural to ask how far the analogy can be taken, and whether the electron liquid can exhibit nonlinear…
The attosecond ultrafast ionization dynamics of correlated two- or many-electron systems have, so far, been mainly addressed investigating atomic systems. In the case of single ionization, it is well known that electron-electron correlation…
Differential equations based on physical principals are used to represent complex dynamic systems in all fields of science and engineering. Through repeated use in both academics and industry, these equations have been shown to represent…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Attosecond dynamics of electron reflection from a thin film is studied based on a one-dimensional jellium model. Following the Eisenbud-Wigner-Smith concept, the reflection time delay $\Delta\tau_{\rm R}$ is calculated as the energy…
Because of consuming energy to drive their motion, systems of active colloids are intrinsically out of equilibrium. In the past decade, a variety of intriguing dynamic patterns have been observed in systems of active colloids, and they…
Ultrafast laser excitation of a metal causes correlated, highly nonequilibrium dynamics of electronic and ionic degrees of freedom, which are however only poorly captured by the widely-used two-temperature model. Here we develop an…
Non-equilibrium states of a thermodynamic statistical system are investigated using the thermodynamic parameter of the system lifetime, first-passage time, the time before degeneration of the system under influence of fluctuations.…
The implementation of attosecond photoelectron-photoion coincidence spectroscopy for the investigation of atomic and molecular dynamics calls for a high-repetition-rate driving source combined with experimental setups characterized by…
Particle acceleration in collisionless plasma systems is a central question in astroplasma and astroparticle physics. The structure of the acceleration regions, electron-ion energy equilibration, preacceleration of particles at shocks to…
Plasma current instabilities can destabilize the plasma discharge and cool the plasma rapidly. In such $\textit{disruptions}$ or in the start-up phase of the reactor, inductive electric fields are generated which accelerate electrons to…
Photoelectron spectroscopy is a powerful method that provides insight into the quantum mechanical properties of a wide range of systems. The ionized electron wavefunction carries information on the structure of the bound orbital, the ionic…
Experiments on superconducting materials have unveiled unique emergent properties when they are driven far from equilibrium. However, a quantitative first-principles treatment that describes experimental observations is lacking. In this…
We show that the complete photoemission dynamics in situations of electron-ion entanglement can be retrieved from photoelectron spectral measurements without information on the ion. To this end, we develop an energy-time analysis of the…
We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The photocurrent is calculated using nonequilibrium Green's…