Related papers: Quantitative Predictions of Photoelectron Spectra …
Modern functional materials consist of large molecular building blocks with significant chemical complexity which limits spectroscopic property prediction with accurate first-principles methods. Consequently, a targeted design of materials…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…
Spectroscopy is one of the most accurate probes of the molecular world. However, predicting molecular spectra accurately is computationally difficult because of the presence of entanglement between electronic and nuclear degrees of freedom.…
Energy spectroscopy is a powerful tool with diverse applications across various disciplines. The advent of programmable digital quantum simulators opens new possibilities for conducting spectroscopy on various models using a single device.…
We present a machine learning (ML) framework for predicting Green's functions of molecular systems, from which photoemission spectra and quasiparticle energies at quantum many-body level can be obtained. Kernel ridge regression is adopted…
We present a comprehensive phenomenological analysis of the calorimetric electron capture (EC) decay spectrum of $^{163}$Ho as measured by the HOLMES experiment. Using high-statistics data, we unfold the instrumental energy resolution from…
The interaction of electrons with crystal lattice vibrations (phonons) and collective charge-density fluctuations (plasmons) influences profoundly the spectral properties of solids revealed by photoemission spectroscopy experiments.…
We describe a numerical method that simulates the interaction of the helium atom with sequences of femtosecond and attosecond light pulses. The method, which is based on the close-coupling expansion of the electronic configuration space in…
The spectral function A(q,omega) of silicon has been measured along a number of symmetry directions using high-energy high-resolution electron momentum spectroscopy. It is compared with first-principles calculations based on the interacting…
Computational spectral imaging is drawing increasing attention owing to the snapshot advantage, and amplitude, phase, and wavelength encoding systems are three types of representative implementations. Fairly comparing and understanding the…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
A phenomenological approach is presented that allows one to model, and thereby interpret, photoemission spectra of strongly correlated electron systems. A simple analytical formula for the self-energy is proposed. This self-energy describes…
Quantum Monte Carlo (QMC) and Maximum Entropy (ME) techniques are used to study the spectral function $A({\bf p},\omega)$ of the one band Hubbard model in strong coupling including a next-nearest-neighbor electronic hopping with amplitude…
We theoretically propose a multidimensional high-harmonic echo spectroscopy technique which utilizes strong optical fields to resolve coherent electron dynamics spanning an energy range of multiple electron Volts. Using our recently…
The broadening in photoelectron spectra of polymers can be attributed to several factors, such as light source spread, spectrometer resolution, finite lifetime of the hole state, and solid-state effects. Here, for the first time, we set up…