相关论文: Simulating X-ray absorption spectra with CASSCF li…

Dense conditional random fields (CRF) with Gaussian pairwise potentials have emerged as a popular framework for several computer vision applications such as stereo correspondence and semantic segmentation. By modeling long-range…

Two methods the complex energy shell model (CXSM) and the complex scaling (CS) approach were used for calculating isobaric analog resonances (IAR) in the Lane model. The IAR parameters calculated by the CXSM and the CS methods were checked…

We design a Mixed Virtual Element Method for the approximated solution to the first-order form of the acoustic wave equation. In absence of external load, the semi-discrete method exactly conserves the system energy. To integrate in time…

We present the first successful application of the coupled cluster approach to simulate the X-ray absorption (XA) spectrum of liquid water. The system size limitations of standard coupled cluster theory are overcome by employing a newly…

New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…

Video super-resolution (VSR) methods have recently achieved a remarkable success due to the development of deep convolutional neural networks (CNN). Current state-of-the-art CNN methods usually treat the VSR problem as a large number of…

Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as there is no complication due to spin-orbit (SO) coupling. L-…

This study proposes a theory of unsupervised super-resolution data assimilation (SRDA) using conditional variational autoencoders (CVAEs). We derive an evidence lower bound for unsupervised learning, showing that our theory is an extension…

To investigate the x-ray absorption (XAS) branching ratio from the core 4d to valence 5f states, we set up a theoretical framework by using a combination of density functional theory in the local density approximation and Dynamical Mean…

We describe an ab initio approach to simulate L-edge X-ray absorption (XAS) and 2p3d resonant inelastic X-ray scattering (RIXS) spectroscopies. We model the strongly correlated electronic structure within a restricted active space and…

We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…

Electron energy-loss spectroscopy (EELS) and cathodoluminescence (CL) are widely used experimental techniques for characterization of nanoparticles. The discrete dipole approximation (DDA) is a numerically exact method for simulating…

This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible. Numerous renowned algorithms for tackling the compressed sensing problem…

We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued…

Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…

This study emphasizes the significance of exploring distance-based source separation (DSS) in outdoor environments. Unlike existing studies that primarily focus on indoor settings, the proposed model is designed to capture the unique…

We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…

We use a pump-probe scheme to measure the time evolution of the C K-edge X-ray absorption spectrum (XAS) from CO/Ru(0001) after excitation by an ultrashort high-intensity optical laser pulse. Due to the short duration of the X-ray probe…

High-resolution X-ray spectroscopy is an essential tool in X-ray astronomy, enabling detailed studies of celestial objects and their physical and chemical properties. However, comprehensive mapping of high-resolution X-ray spectra for even…

Motivated by image recovery in magnetic resonance imaging (MRI), we propose a new approach to solving linear inverse problems based on iteratively calling a deep neural-network, sometimes referred to as plug-and-play recovery. Our approach…