Related papers: Two-dimensional electronic spectroscopy in the con…
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…
Dual-energy computed tomography (DECT) enables material-specific imaging through acquisitions at two different X-ray energy spectra. Material decomposition from DECT data is an ill-posed inverse problem that is highly sensitive to noise…
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. By developing a physics-inspired equivariant neural network, we introduce a method…
Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present…
Femtosecond coherent multidimensional spectroscopy is demonstrated for an ultracold gas. For this, a setup for phase modulation spectroscopy is used to probe the $3^2\mathrm{S}_{1/2} - 2^2\mathrm{P}_{1/2, 3/2}$ transition in an 800…
Using low-temperature scanning tunneling spectroscopy applied to the Cs-induced two-dimensional electron system (2DES) on p-type InSb(110), we probe electron-electron interaction effects in the quantum Hall regime. The 2DES is decoupled…
In the quest for dynamic multimodal probing of a material's structure and functionality, it is critical to be able to quantify the chemical state on the atomic and nanoscale using element specific electronic and structurally sensitive tools…
Quantum beats in nonlinear spectroscopy of molecular aggregates are often attributed to electronic phenomena of excitonic systems, while nuclear degrees of freedom are commonly included into models as overdamped oscillations of bath…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
Understanding the properties of excited states of complex molecules is crucial for many chemical and physical processes. Calculating these properties is often significantly more resource-intensive than calculating their ground state…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
We propose a simple, but efficient and accurate machine learning (ML) model for developing high-dimensional potential energy surface. This so-called embedded atom neural network (EANN) approach is inspired by the well-known empirical…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
Computing ground-state properties of molecules is a promising application for quantum computers operating in concert with classical high-performance computing resources. Quantum embedding methods are a family of algorithms particularly…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Atomistic electronic structure calculations are performed to study the coherent inter-dot couplings of the electronic states in a single InGaAs quantum dot molecule. The experimentally observed excitonic spectrum [12] is quantitatively…
In recent years, action-detected ultrafast spectroscopies have gained popularity. These approaches offer some advantages over their coherently-detected counterparts, enabling spatially-resolved and operando measurements with high…
We have theoretically investigated the time-evolution of electron transport from a two-dimensional electron system (2DES) to a quantum dot (QD). We clearly showed that the coherent electron transport is remarkably modified depending on the…
We develop a detailed theoretical model of photo-induced proton-coupled electron transfer (PPCET) processes, which are at the basis of solar energy harvesting in biological systems and photovoltaic materials. Our model enables to analyze…