Related papers: Learning Interatomic Force Coefficients from X-ray…
We introduce the Target Concrete Score Identity Sampler (TCSIS), a method for sampling from unnormalized densities on discrete state spaces by learning the reverse dynamics of a Continuous-Time Markov Chain (CTMC). Our approach builds on a…
Following a previous paper [Y. Shi, Phys. Rev. C 98, 014329(2018)], we present an extension of the density-functional theory to allow for dynamic calculations based on the obtained static Hartree-Fock results. We perform extensive benchmark…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…
This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation treatment(EDFT), which is needed to map fixed-nuclei…
Starting from the adiabatic time-dependent Hartree-Fock approximation (ATDHF), we propose an efficient method to calculate the Thouless-Valatin moments of inertia for the nuclear system. The method is based on the rapid convergence of the…
We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving…
Accurate reconstruction of temperature field of heat-source systems (TFR-HSS) is crucial for thermal monitoring and reliability assessment in engineering applications such as electronic devices and aerospace structures. However, the high…
A novel mathematical framework is proposed to model Intersymbol Interference (ISI) phenomenon in wireless communication systems based on Orthogonal Frequency Division Multiplexing (OFDM) with or without cyclic prefix. The framework is based…
We develop a framework to establish benchmarks for machine learning and deep neural networks analyses of exclusive scattering cross sections (FemtoNet). Within this framework we present an extraction of Compton form factors for deeply…
We study the Intermediate Scattering Function (ISF) of the strongly-nonlinear Fermi-Pasta Ulam Model at thermal equilibrium, using both numerical and analytical methods. From the molecular dynamics simulations we distinguish two limit…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
Interatomic-force measurements are regularly performed using frequency-modulation atomic force microscopy. This requires conversion of the observed shift in the resonant frequency of a force-sensing cantilever, to the actual force…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
Understanding and interpreting dynamics of functional materials \textit{in situ} is a grand challenge in physics and materials science due to the difficulty of experimentally probing materials at varied length and time scales. X-ray photon…
This paper is concerned with uniqueness, phase retrieval and shape reconstruction methods for inverse elastic scattering problems with phaseless far field data. Systematically, we study two basic models, i.e., inverse scattering of plane…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
The Fraunhofer diffraction of quantum particles from materials with sharp electron-density edges or symmetric bond structures is ubiquitous. In contrast, diffraction from atoms with characteristic asymptotically-diffused electron…
Nucleon density distributions and nucleus-nucleus interaction potentials for the reactions $^{16}$O+$^{40}$Ca, $^{16}$O+$^{56}$Fe and $^{16}$O+$^{90}$Zr have been calculated in the framework of the modified Thomas-Fermi method and…
We propose a novel way to image dynamical properties of nonstationary electron systems using ultrafast resonant x-ray scattering. Employing a rigorous theoretical analysis within the framework of quantum electrodynamics, we demonstrate that…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…