Related papers: Two-dimensional electronic spectroscopy in the con…
The development of X-ray free-electron lasers (XFELs) has enabled ultrafast X-ray diffraction (XRD) experiments, which are capable of resolving electronic/vibrational transitions and structural changes in molecules, or capturing molecular…
There are now hundreds of publicly available supernova spectral time series. Radiative transfer modeling of this data gives insights into the physical properties of these explosions such as the composition, the density structure, or the…
The electronic density of states (DOS) provides information regarding the distribution of electronic energy levels in a material, and can be used to approximate its optical and electronic properties and therefore guide computational…
We introduce machine learning (ML) models that predict the electronic structure of materials across a wide temperature range. Our models employ neural networks and are trained on density functional theory (DFT) data. Unlike most other ML…
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered,…
Linear and nonlinear electronic spectra provide an important tool to probe the absorption and transfer of electronic energy. Here we introduce a pure state Ehrenfest approach to obtain accurate linear and nonlinear spectra that is…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
X-ray four-wave mixing signals generated in the $k_1 + k_2 - k_3$ phase-matching direction are simulated for N1s transitions in para-nitroanline and two-ring hydrocarbons disubstituted with an amine and a nitroso groups. The two-dimensional…
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…
Liquid crystalline phases of matter permeate nature and technology, with examples ranging from cell membranes to liquid-crystal displays. Remarkably, electronic liquid crystal phases can exist in two-dimensional electron systems (2DES) at…
We theoretically investigate an electron transfer (ET) process in a dissipative environment by means of two-dimensional (2D) correlation spectroscopy. We extend the reduced hierarchy equations of motion approach to include both overdamped…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
Recent work applying multidimentional coherent electronic spectroscopy at dilute samples in the gas phase is reviewed. The development of refined phase-cycling approaches with improved sensitivity has opened-up new opportunities to probe…
In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…
In this work we provide an exact and efficient numerical approach to simulate multi-time correlation functions in the Mahan-Nozi\`{e}res-De Dominicis model, which crudely mimics the spectral properties of doped two-dimensional…
A quantum-mechanical model to calculate the electron energy-loss spectra (EELS) for the system of a closely located metallic nanoshell and a molecule has been developed. At the resonance between the molecular excitation and plasmon modes in…
Energy spectra, spin configurations, and entanglement characteristics of a system of four electrons in lateral double quantum dots are investigated using exact diagonalization (EXD), as a function of interdot separation, applied magnetic…
Electron energy-loss spectroscopy (EELS) can measure similar information to X-ray, UV-Vis, and IR spectroscopies but with atomic resolution and increased scattering cross sections. Recent advances in electron monochromators have expanded…
Two-dimensional electron gases (2DEG) have been an important source of experimental discovery and conceptual development in condensed matter physics for decades. When combined with the unique electronic properties of two-dimensional (2D)…
We propose a novel probe technique capable of performing local low-temperature spectroscopy on a 2D electron system (2DES) in a semiconductor heterostructure. Motivated by predicted spatially-structured electron phases, the probe uses a…