Related papers: Quantitative Predictions of Photoelectron Spectra …
With antenna spacing much less than half a wavelength in confined space, holographic multiple-input multiple-output (HMIMO) technology presents a promising frontier in next-generation mobile communication. We delve into the research of the…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
Electron matter interactions in electron microscopy produce both elastic and inelastic scattering, forming the basis for imaging and spectroscopy. However, the integration of electron energy loss spectroscopy (EELS) with 4D-STEM and…
We propose a real-time time-dependent ab__initio approach within a configuration-interaction-singles ansatz to decompose the high-harmonic generation (HHG) signal of molecules in terms of individual molecular-orbital (MO) contributions.…
Statistical mechanics is founded on the assumption that a system can reach thermal equilibrium, regardless of the starting state. Interactions between particles facilitate thermalization, but, can interacting systems always equilibrate…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
Previously reported excitation spectra for eumelanin are sparse and inconsistent. Moreover, these studies have failed to account for probe beam attenuation and emission reabsorption within the samples, making them qualitative at best. We…
We present the growth morphology, the long range ordering, and the evolution of the valence band electronic states of ultra-thin films of copper phthalocyanine (CuPc) deposited on the Au(110)-(1x2) reconstructed surface, as a function of…
Numerical investigation of the interaction of electromagnetic fields with eukaryotic cells requires specifically adapted computer models. Virtual microdosimetry, used to investigate exposure, requires volumetric cell models, which are…
Predicting UV-visible absorption spectra is essential to understanding photochemical processes and designing energy materials. Quantum chemical methods can deliver accurate calculations of UV-visible absorption spectra, but they are…
We introduce a novel and concise methodology to detect the parity of atomic and molecular orbitals based on photoelectron holography, which is more general than the existing schemes. It fully accounts for the Coulomb distortions of electron…
We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit…
In many cases the standard perturbation approach appears to be too simple to describe precisely the angle resolved photoemission spectrum of strongly correlated electron system. In particular, to describe the momentum asymmetry observed in…
In recent years, ultrafast pump-probe spectroscopy has provided insightful information about nonequilibrium dynamics of excitations in materials. In a typical experiment of time-resolved x-ray absorption spectroscopy, the systems are…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Polyatomic molecules are projected to be powerful tools in searches for physics beyond the Standard Model (BSM), including new CP-violating (CPV) interactions and ultralight dark matter (UDM) particles. Certain degrees of freedom present in…
Photoemission orbital tomography (POT) from photoelectron momentum maps (PMMs) has enabled detailed analysis of the shape and energy of molecular orbitals in the adsorbed state. This study proposes a new POT method based on the PhaseLift.…
Phase-of-the-phase (PoP) spectroscopy is extended to two-color laser fields having a circularly counter-rotating polarization. In particular, the higher harmonics of the (two-color) phase information are analyzed in order to extract the…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…