Related papers: Learning Radical Excited States from Sparse Data
Organic semiconducting polymers are currently of broad interest as potential low-cost materials for photovoltaic and light-emitting display applications. I will give an overview of our work in developing a consistent quantum dynamical…
In this study, we explore the potential of machine learning for modeling molecular electronic spectral intensities as a continuous function in a given wavelength range. Since presently available chemical space datasets provide excitation…
If a linear electron accelerator is installed into the SPPC (Super Proton-Proton Collider) complex, ep collision options will be available in addition to pp collisions. We consider the production of excited electrons with spin-1/2 at the…
The accurate description of electron correlation and excitation energies remains a fundamental challenge in quantum chemistry. The particle-particle random phase approximation (ppRPA) has emerged as a promising method for capturing a broad…
A barrier to realizing the potential of molecules for quantum information science applications is a lack of high-fidelity, single-molecule imaging techniques. Here, we present and theoretically analyze a general scheme for dispersive…
Organic photovoltaic (OPV) materials offer a promising avenue toward cost-effective solar energy utilization. However, optimizing donor-acceptor (D-A) combinations to achieve high power conversion efficiency (PCE) remains a significant…
When a resonant photon traverses a sample of absorbing atoms, how much time do atoms spend in the excited state? Does the answer depend on whether the photon is ultimately absorbed or transmitted? In particular, if it is $\textit{not}$…
Thermally activated delayed fluorescence (TADF) emitters consisting of donor and acceptor molecules are potentially highly interesting for electroluminescence (EL) applications. Their strong fluorescence emission is considered to be due to…
Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…
The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…
The Gamma Factory (GF) initiative aims at the construction of a unique experimental tool exploiting resonant interaction of light with ultra-relativistic partially stripped ions (PSI) stored in circular accelerators at CERN. Resonant…
We report on a new approach to detect excitonic qubits in semiconductor quantum dots by observing spontaneous emissions from the relevant qubit level. The ground state of excitons is resonantly excited by picosecond optical pulses.…
Double excitations are crucial to understanding numerous chemical, physical, and biological processes, but accurately predicting them remains a challenge. In this work, we explore the particle-particle random phase approximation (ppRPA) as…
The experimental identification of optically addressable spin defects in hexagonal boron nitride has opened new possibilities for quantum sensor technologies in two-dimensional materials and structures. Despite numerous fundamental and…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
Molecules present a versatile platform for quantum information science, and are candidates for sensing and computation applications. Robust spin-optical interfaces are key to harnessing the quantum resources of materials. To date,…
Effective models focused on pertinent low-energy degrees of freedom have substantially contributed to our qualitative understanding of quantum materials. An iconic example, the Kondo model, was key to demonstrating that the rich phase…
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…