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The static pair correlation (distribution) function and the structure factor of particle distributions in three-dimensional homogeneous isotropic systems are explicitly restored from two-dimensional data observed in a thin slab sliced out…
Atomic simulations of material microstructure require significant resources to generate, store and analyze. Here, atomic descriptor functions are proposed as a general latent space to compress atomic microstructure, ideal for use in…
Time-resolved photoemission spectroscopy provides a unique and direct way to explore the real-time nonequilibrium dynamics of electrons and holes. The formal theory of the spectral function evolution requires inclusion of electronic…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Crystal structure prediction for a given chemical composition has long been a challenge in condensed-matter science. We have recently shown that experimental powder X-ray diffraction (XRD) data are helpful in a crystal structure search…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…
The development of high-resolution imaging methods such as electron and scanning probe microscopy and atomic probe tomography have provided a wealth of information on structure and functionalities of solids. The availability of this data in…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
In a recent article, we described how the microscopic structure of density-density correlations in the fluid interfacial region, for systems with short-ranged forces, can be understood by considering the resonances of the local structure…
Star formation is a multi-scale problem, and only global simulations that account for the connection from the molecular cloud scale gas flow to the accreting protostar can reflect the observed complexity of protostellar systems.…
We present a new method for assessing the intrinsic 3D shape of prestellar cores from molecular column densities. We have employed hydrodynamic simulations of contracting, isothermal cores considering three intrinsic geometries: spherical,…
Causal discovery algorithms based on probabilistic graphical models have emerged in geoscience applications for the identification and visualization of dynamical processes. The key idea is to learn the structure of a graphical model from…
The correlation function observed in high-energy collision experiments encodes critical information about the emitted source and hadronic interactions. While the proton-proton interaction potential is well constrained by nucleon-nucleon…
We introduce a numerical scheme to evolve functional materials that can accomplish a specified mechanical task. In this scheme, the number of solutions, their spatial architectures and the correlations among them can be computed. As an…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
We propose to utilize density distributions from a series of time-of-flight images of an expanding cloud to reconstruct single-particle correlation functions of trapped ultra-cold atoms. In particular, we show how this technique can be used…
We propose the new method of fluid structure investigation which is based on numerical analytical continuation of structural correlation functions with Pade approximants. The method particularly allows extracting hidden structural features…