相关论文: Efficient core-excited state orbital perspective o…

Intrinsic and experimental mechanisms frequently lead to broadening of spectral features in excited-state spectroscopies. For example, intrinsic broadening occurs in x-ray absorption spectroscopy (XAS) measurements of heavy elements where…

Recent advances using Density Functional Theory (DFT) to augment Multiplet Ligand Field Theory (MLFT) have led to ab-initio calculations of many formerly empirical parameters. This development makes MLFT more predictive instead of…

We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states based on the Gunnarsson-Lundqvist theorem. Within this…

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be…

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…

We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multi-configuration and multireference (MR) electronic structure calculations. Concretely,…

We demonstrate that combining the positivity of density matrices with steady-state conditions yields a systematic bootstrap method for studying open quantum many-body systems governed by Lindblad master equations on infinite lattices, which…

X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a…

The optimal statistic (OS) is a frequentist estimator for the amplitude and significance of a spatially-correlated signal in pulsar timing array (PTA) data, and it is widely used to search for the gravitational wave background (GWB).…

Resonant inelastic X-ray scattering (RIXS) detects various types of high- and low-energy elementary excitations in correlated solids, and this tool will play an increasingly important role in investigations of time-dependent phenomena in…

Resonant inelastic X-ray scattering (RIXS) has become an important scientific tool. Nonetheless, conventional high-resolution RIXS measurements (<100 meV), especially in the soft x-ray range, require large and low-throughput grating…

Understanding the excitation spectrum in two-dimensional quantum many-body systems has long been a challenging task. We present an approach by introducing an excitation ansatz based on an infinite matrix product state (MPS) on a helix…

We propose two dimensional x-ray coherent correlation spectroscopy (2DXCS) for the study of interactions between core-electron and valence transitions. This technique might find experimental applications in the future when very high…

Purpose: This work aims to raise a novel design for navigator-free multiband (MB) multishot uniform-density spiral (UDS) acquisition and reconstruction, and to demonstrate its utility for high-efficiency, high-resolution diffusion imaging.…

Resonant inelastic x-ray scattering (RIXS) is a widely used spectroscopic technique, providing access to the electronic structure and dynamics of atoms, molecules, and solids. However, RIXS requires a narrow bandwidth x-ray probe to achieve…

Efficient, accurate and low-cost estimation of human skeletal information is crucial for a range of applications such as biology education and human-computer interaction. However, current simple skeleton models, which are typically based on…

Within the scientific goals of the THESEUS ESA/M5 candidate mission, a critical item is a fast (within a few s) and accurate (<15 arcmin) Gamma-Ray Burst and high-energy transient location from a few keV up to hard X-ray energy band. For…

We combine classical heuristics with partial shadow tomography to enable efficient protocols for extracting information from correlated ab initio electronic systems encoded on quantum devices. By proposing the use of a correlation energy…

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…

Attosecond transient absorption spectroscopy (ATAS) is becoming an indispensable and powerful tool in the emerging field of attochemistry, while the interpretation of measurements often requires full considerations of the coupling among…