Related papers: An ab initio supercell approach for high-harmonic …
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
The observation of non-perturbative harmonic emission in solids from ultrashort laser pulses [1] sparked a wave of studies [2,3] as a probe of charge carrier dynamics in solids under strong fields and a route to extreme ultraviolet (XUV)…
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately…
High-harmonic generation is one of the most extreme nonlinear-optical processes observed to date. By focusing an intense laser pulse into a gas, the light-atom interaction that occurs during the process of ionising the atoms results in the…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
High-harmonic spectroscopy (HHS) is a nonlinear all-optical technique with inherent attosecond temporal resolution, which has been applied successfully to a broad variety of systems in the gas phase and solid state. Here, we extend HHS to…
We investigate the ab-initio phase diagram of ultracold 87-Rb atoms in an one-dimensional two-color superlattice. Using single-particle band structure calculations we map the experimental setup onto the parameters of the Bose-Hubbard model.…
Advances in ultra-intense laser technology are enabling, for the first time, relativistic intensities at mid-infrared (mid-IR) wavelengths. Anticipating further experimental research in this domain, we present high-resolution two…
We present an accurate free-energy functional for liquid water written in terms of a set of effective potential fields in which fictitious noninteracting water molecules move. The functional contains an \emph{exact} expression of the…
Abrupt time variations of the properties of optical materials have been at the center of intense research efforts in recent years, with the prospect of enabling extreme wave transformations and of leveraging time as a degree of freedom for…
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 last decade has witnessed a rapid advancement in laser technology, enabling the direct monitoring and control of electronic motion on its natural attosecond to sub-femtosecond timescales. Ultrafast processes are conventionally studied…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
We develop and exactly solve a model for electrons driven by pulsed or continuous ac fields. The theory includes both the photoexcitation process as well as the subsequent acceleration of the electrons. In the case of an ac response, we…
We theoretically investigate the generation of ultrafast currents in insulators induced by strong few-cycle laser pulses. Ab initio simulations based on time-dependent density functional theory give insight into the atomic-scale properties…
Strongly interacting, dynamically disordered and with no small parameter, liquids took a theoretical status between gases and solids. We review different approaches to liquids and propose that liquids do not need classifying in terms of…
Precision detection of neutrino-nucleus interactions in water with the complete detection of the final state, including leptons and hadrons, is challenging due to water being a non-scintillating medium. This can be a limitation for the…
We develop a linear response theory to provide a unified description of two recent spectroscopy protocols for probing one-dimensional supersolid states realized in cold-atom systems. Both protocols involve applying a periodic optical…