Related papers: Simulating X-ray Photoelectron Spectra With Strong…
Automatic detection and classification of Cardiovascular disease (CVD) from Computed Tomography (CT) images play an important part in facilitating better-informed clinical decisions. However, most of the recent deep learning based methods…
Accurately delineating the visual pathway (VP) is crucial for understanding the human visual system and diagnosing related disorders. Exploring multi-parametric MR imaging data has been identified as an important way to delineate VP.…
The development of multireference coupled cluster (MRCC) techniques has remained an open area of study in electronic structure theory for decades due to the inherent complexity of expressing a multi-configurational wavefunction in the…
Modeling heterogeneous correlated time series requires the ability to learn hidden dynamic relationships between component time series with possibly varying periodicities and generative processes. To address this challenge, we formulate and…
Machine learning can reveal new insights into X-ray spectroscopy of liquids when the local atomistic environment is presented to the model in a suitable way. Many unique structural descriptor families have been developed for this purpose.…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
The study of color transparency (CT) in elastic electroproduction of vector mesons off nuclei encounters the problem of the onset of coherence length (CL) effects. The problem of CT-CL separation arises especially at medium energies,…
Efficient simulation of strongly correlated electrons has become a routine tool in molecular electronic structure theory due to recent advances in approximate configuration interaction (CI) techniques. Nonetheless, the quantitative and…
Quantum mechanical many-electron calculations can predict properties of atoms, molecules and even complex materials. The employed computational methods play a quintessential role in many scientifically and technologically relevant research…
In clinical CT, the x-ray source emits polychromatic x-rays, which are detected in the current-integrating mode. This physical process is accurately described by an energy-dependent non-linear integral model on the basis of the Beer-Lambert…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
In memory computing (IMC) architectures for deep learning (DL) accelerators leverage energy-efficient and highly parallel matrix vector multiplication (MVM) operations, implemented directly in memory arrays. Such IMC designs have been…
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of…
We present a comparison between Fe K-edge x-ray absorption spectra of carbonmonoxy-myoglobin and its simulation based on density-functional theory determination of the structure and vibrations and spectral simulation with…
A combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of molecules and materials. Interpreting experimental results…
Cryo-electron microscopy (cryo-EM) has revolutionized experimental protein structure determination. Despite advances in high resolution reconstruction, a majority of cryo-EM experiments provide either a single state of the studied…
In recent years, ultrafast pump-probe spectroscopy has provided insightful information about nonequilibrium dynamics of excitations in materials. In a typical experiment of time-resolved x-ray absorption spectroscopy, the systems are…
In many cases the standard perturbation approach appears to be too simple to describe precisely the angle resolved photoemission spectrum of strongly correlated electron system. In particular, to describe the momentum asymmetry observed in…