Related papers: Learning Interatomic Force Coefficients from X-ray…
Single crystal inelastic neutron scattering data contain rich information about the structure and dynamics of a material. Yet the challenge of matching sophisticated theoretical models with large data volumes is compounded by computational…
Identifying model Hamiltonians is a vital step toward creating predictive models of materials. Here, we combine Bayesian optimization with the EDRIXS numerical package to infer Hamiltonian parameters from resonant inelastic X-ray scattering…
A sustainable burn platform through inertial confinement fusion (ICF) has been an ongoing challenge for over 50 years. Mitigating engineering limitations and improving the current design involves an understanding of the complex coupling of…
A simple and accurate method of calculating phonon spectra in mixed semiconductors alloys, on the basis of preliminarily (from first principles) relaxed atomic structure, is proposed and tested for (Zn,Be)Se and (Ga,In)As solid solutions.…
Estimating force constants for crystal structures is crucial for calculating various phonon-related properties. However, this task becomes particularly challenging when dealing with a large number of atoms or when third- and higher-order…
Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method of preparation, they often exhibit a high-level of disorder,…
Event shape observables have been widely used for precision QCD studies at various lepton and hadron colliders. We present the most accurate calculation of the transverse-energy-energy correlation event shape variable in deep-inelastic…
X-ray diffraction is ideal for probing sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
A framework defining benchmarks for the analysis of polarized exclusive scattering cross sections is proposed that uses physics symmetry constraints as well as lattice QCD predictions. These constraints are built into machine learning (ML)…
An iterative algorithm is adopted to construct approximate representations of matrices describing the scattering properties of arbitrary objects. The method is based on the implicit evaluation of scattering responses from iteratively…
For over a century, x-ray scattering has been the most powerful tool for determining the equilibrium structure of crystalline materials. Deviations from perfect periodicity, for example due to thermal motion of the atoms, reduces the…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
We use an x-ray free-electron laser to study the ultrafast lattice dynamics following above band-gap photoexcitation of the incipient ferroelectric potassium-tantalate, \kto. % We use ultrafast near-UV (central wavelength 266\,nm and 50 fs…
This work studies an integrated sensing and communication (ISAC) framework for targets that are spread both in the angle and range domains. We model each target using a cluster of rays parameterized by a specific density function, and…
The intrinsic mode function (IMF) provides adaptive function bases for nonlinear and non-stationary time series data. A fast convergent iterative method is introduced in this paper to find the IMF components of the data, the method is…
We present a relativistic time-dependent density functional theory (TDDFT) approach for the simulation of resonant inelastic X-ray scattering (RIXS) spectra, based on both a full four-component (4c) Dirac-Coulomb Hamiltonian and a modern…
In the present paper, we consider the process of inverse double Compton (IDC) scattering in the context of astrophysical applications. It is assumed that the two hard X-ray photons emitted from an astrophysical source are scattered on a…
Time-resolved x-ray scattering (TRXS) measures internuclear separations in a molecule following laser-induced photoexcitation. The molecular dynamics induced by the excitation laser may lie on one or several bound or dissociative electronic…
This paper is concerned with the inverse obstacle scattering problem with phaseless far-field data at a fixed frequency. The main difficulty of this problem is the so-called translation invariance property of the modulus of the far-field…