Related papers: Learning Interatomic Force Coefficients from X-ray…
Based on accurate representation of the He+-He angular differential scattering cross sections consisting of both elastic and charge exchange collisions, we performed detailed numerical simulations of the ion velocity distribution functions…
Radiation symmetry evaluation is critical to the laser driven Inertial Confinement Fusion (ICF), which is usually done by solving a view-factor equation model. The model is nonlinear, and the number of equations can be very large when the…
Machine learning interatomic force fields are promising for combining high computational efficiency and accuracy in modeling quantum interactions and simulating atomistic dynamics. Active learning methods have been recently developed to…
The interpretation of electrochemical impedance spectroscopy data by fitting it to equivalent circuit models has been a standard method of analysis in electrochemistry. However, the inversion of the data from the frequency domain to a…
In this work, we develop a differentiable rendering pipeline for visualising plasma emission within tokamaks, and estimating the gradients of the emission and estimating other physical quantities. Unlike prior work, we are able to leverage…
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM)…
The diffusion of tracer particles immersed in a granular gas under uniform shear flow (USF) is analyzed within the framework of the inelastic Boltzmann equation. Two different but complementary approaches are followed to achieve exact…
We present a systematic derivation of a model based on the central moment lattice Boltzmann equation that rigorously maintains Galilean invariance of forces to simulate inertial frame independent flow fields. In this regard, the central…
We propose a method for measuring the temperature of fermionic atoms in an optical lattice potential from the intensity of the scattered light in the far-field diffraction pattern. We consider a single-component gas in a tightly-confined…
Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…
We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic X-rays. For the two benchmark systems calcite and magnesium oxide we show that the measurement…
Developing accurate, transferable, and computationally-efficient interatomic forcefields is key to facilitate the modeling of silicate glasses. However, the high number of forcefield parameters that need to be optimized render traditional…
High-quality total scattering data, a key tool for understanding atomic-scale structure in disordered materials, require stable instrumentation and access to high momentum transfers. This is now routine at dedicated synchrotron…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core…
In this paper we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the…
We present Frequency Marching, FM, an algorithm that refines three-dimensional electron density distributions from solution X-ray scattering data in both the small- and wide-angle regimes. This algorithm is based on a series of optimization…
We express the cross section for indirect resonant inelastic X-ray scattering in terms of an intrinsic dynamic correlation function of the system that is studied with this technique. The cross section is a linear combination of the charge…
Massive, young stars are the main source of energy that maintains multiphase structure and turbulence in the interstellar medium (ISM), and without this "feedback" the star formation rate (SFR) would be much higher than is observed. Rapid…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…