Related papers: Simulating X-ray Photoelectron Spectra With Strong…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
In this work the influence of many-electron effects on the shape of characteristic X-ray emission bands of the simple metals Mg and Al are examined by means of ab initio calculations and semi-empirical models. These approaches are also used…
X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature of adsorbate-substrate interactions. In this study, we judge…
Purpose: To develop a model-based deep neural network for high-quality image reconstruction of undersampled multi-coil chemical exchange saturation transfer (CEST) data. Theory and Methods: Inspired by the variational network, the CEST…
X-ray spectroscopy is one of the most powerful tools to access structure and properties of matter in different states of aggregation as it allows to trace atomic and molecular energy levels in course of various physical and chemical…
High precision atomic data is indispensable for experiments involving studies of fundamental interactions, astrophysics, atomic clocks, plasma science, and others. We develop new parallel atomic structure codes and explore the difficulties…
Nuclear magnetic resonance spectroscopy (MRS) allows for the determination of atomic structures and concentrations of different chemicals in a biochemical sample of interest. MRS is used in vivo clinically to aid in the diagnosis of several…
Mesoscale simulations of woven composites using parameterized analytical geometries offer a way to connect constituent material properties and their geometric arrangement to effective composite properties and performance. However, the…
A novel distributed computing model called "Multi-access Distributed Computing (MADC)" was recently introduced in http://www.arXiv:2206.12851. In this paper, we represent MADC models via 2-layered bipartite graphs called Map-Reduce Graphs…
Correlative light and electron microscopy promises to combine molecular specificity with nanoscale imaging resolution. However, there are substantial technical challenges including reliable co-registration of optical and electron images,…
The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM)…
We present a theoretical formulation for the multiphoton diffraction phenomenology in the nonrelativistic limit, suitable for interpreting high-energy x-ray diffraction measurements using synchrotron radiation sources. A hierarchy of…
Roles of electron correlation effects in the determination of attachment energies, magnetic dipole hyperfine structure constants and electric dipole (E1) matrix elements of the low-lying states in the singly charged cadmium ion (Cd$^+$)…
The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of freedom. Efficient and accurate evaluation of…
Raman spectroscopy (RS) has been widely used for disease diagnosis, e.g., cardiovascular disease (CVD), owing to its efficiency and component-specific testing capabilities. A series of popular deep learning methods have recently been…
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…
Correlated systems represent a class of materials that are difficult to describe through traditional electronic structure methods. The computational demand to simulate the structural dynamics of such systems, with correlation effects…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
Cardiovascular magnetic resonance (CMR) imaging is a standard imaging modality for assessing cardiovascular diseases (CVDs), the leading cause of death globally. CMR enables accurate quantification of the cardiac chamber volume, ejection…
We present a data analysis pipeline for CMB polarization experiments, running from multi-frequency maps to the power spectra. We focus mainly on component separation and, for the first time, we work out the covariance matrix accounting for…