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We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified,…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
Light front formalism for composite systems is presented. Derivation of equations for bound state and scattering problems are given. Methods of constructing of elastic form factors and scattering amplitudes of composite particles are…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
Discrete Fracture and Matrix (DFM) models describe fractured porous media as complex sets of 2D planar polygons embedded in a 3D matrix representing the surrounding porous medium. The numerical simulation of the flow in a DFM requires the…
We propose a method for efficiently coupling the finite element method with atomistic simulations, while using molecular dynamics or kinetic Monte Carlo techniques. Our method can dynamically build an optimized unstructured mesh that…
The classical representation of Hamiltonian systems in terms of action-angle variables are defined for simply connected domains such as an interior of a homoclinic orbit. On this basis methods of (local) perturbations leading, in…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Spontaneous self-assembly of hard convex polyhedra are known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Dendrites are one of the most widely observed patterns in nature and occur across a wide spectrum of physical phenomena. In solidification and growth patterns in metals and crystals, the multi-level branching structures of dendrites pose a…
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure representations based on atom connectivities are prevalent for…
We suggest simple model of image formation in atomic force microscope (AFM) taking into account contact deformations of probe and sample during scanning. The model explains the possibility of AFM visualization of regular atomic or molecular…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
Magnetic diffraction patterns which exhibit more than one discrete set of symmetry related peaks have been explained by the simultaneous coexistence of more than one magnetic polarisation and propagation vector, k, in the scattering…
Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…
We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time-dependent density functional theory (TDDFT) in the pair continuum regime to recent ultrahigh resolution x-ray Thomson scattering…
Here, we propose a comprehensive first-principle atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface…
Three-dimensional phase contrast imaging of multiply-scattering samples in X-ray and electron microscopy is extremely challenging, due to small numerical apertures, the unavailability of wavefront shaping optics, and the highly nonlinear…