Related papers: Extracting Coupling-Mode Spectral Densities with T…
Representation of molecular vibrational degrees of freedom by independent harmonic oscillators, when describing electronic spectra or electronic excitation energy transport, raises unfavourable effects as vibrational energy relaxation…
Two- and multi-dimensional spectroscopy is used in physics and chemistry to obtain structural and dynamical information that would otherwise be invisible by the projection into a one-dimensional data set such as a single emission or…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
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…
Electron-phonon coupling (EPC) is foundational in condensed matter physics, determining intriguing phenomena and properties in both conventional and quantum materials. In this manuscript, we propose and demonstrate a novel two dimensional…
We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
Multi-molecular excited states accompanied by an intra- and inter-molecular geometric relaxation are commonly encountered in optical and electrooptical studies and applications of organic semiconductors as, for example excimers or charge…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
We propose to use local electromagnetic noise spectroscopy as a versatile and noninvasive tool to study Wigner crystal phases of strongly-interacting two-dimensional electronic systems. In-plane imaging of the local noise is predicted to…
We explore the sensitivity of several core-level spectroscopic methods to the underlying atomistic structure by using the water molecule as our test system. We first define a metric that measures the magnitude of spectral change as a…
The ground state of a pair of ultrastrongly coupled bosonic modes is predicted to be a two-mode squeezed vacuum. However, the corresponding quantum correlations are currently unobservable in condensed matter where such a coupling can be…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
The paper presents numerical simulations performed on dielectric properties of two-dimensional binary composites on eleven regular space filling tessellations. First, significant contributions of different parameters, which play an…
A double quantum dot device is a tunable two-level system for electronic energy states. A dc electron current directly measures the rates for elastic and inelastic transitions between the two levels. For inelastic transitions energy is…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
The multi-mode anharmonic Brownian motion model provides a universal framework for simulating molecular vibrations in condensed phases. When vibrational energy surpasses thermal excitation, quantum effects become significant, necessitating…
A measurement can extract work from an entangled, e.g., two-mode system. Here, we inquire the extracted work when no intellectual creature, like an ancilla/daemon, is present. When the monitoring is carried out by the environmental modes,…
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…