Related papers: Quantitative Predictions of Photoelectron Spectra …
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
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…
Ultrafast all-optical control of light emission is a central goal of extreme nonlinear optics, with implications for compact short-wavelength sources, petahertz optoelectronics, and label-free superresolution microscopy. High-harmonic…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical properties. This makes the accurate prediction of infrared…
We introduce an efficient first-principles framework for simulating angle-resolved photoemission spectroscopy (ARPES) based on the direct computation of photoelectron states as solutions of the Kohn-Sham equation with scattering boundary…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
The uniform electron gas (UEG) at finite temperature is of key relevance for many applications in the warm dense matter regime, e.g. dense plasmas and laser excited solids. Also, the quality of density functional theory calculations…
Quantum gas microscopes are a promising tool to study interacting quantum many-body systems and bridge the gap between theoretical models and real materials. So far they were limited to measurements of instantaneous correlation functions of…
A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor…
We study super-resolution imaging theoretically using a distant n-mode interferometer in the microwave regime for passive remote sensing, used e.g., for satellites like the "soil moisture and ocean salinity (SMOS)" mission to observe the…
We present a comprehensive study of the photon energy ($h \nu$) dependent line-shape evolution of molecular orbital signals of large $\pi$-conjugated molecules by resonant photoelectron spectroscopy (RPES). A comparison to RPES data of…
We propose a technique of compensating the spurious reflections implied by the multiple-scattering (MS) method, commonly used for analyzing finite photonic crystal (PC) systems, to obtain exact values of characteristic parameters, such as…
The spectral properties, momentum dispersion, and broadening of bulk plasmonic excitations of 26 elemental metals are studied from first principles calculations in the random-phase approximation. Spectral band structures are constructed…
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…
Angle-resolved photoemission spectroscopy (ARPES) is one of the most direct methods of studying the electronic structure of solids. By measuring the kinetic energy and angular distribution of the electrons photoemitted from a sample…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Ultrasound modulated optical tomography, also called acousto-optics tomography, is a hybrid imaging modality that aims to combine the high contrast of optical waves with the high resolution of ultrasound. We follow the model of the…