Related papers: Solution of the crystallographic phase problem by …
We demonstrate the use of the Fast Fourier Transform Beam Propagation Method (FFT BPM) to simulate dynamic diffraction effects, including scattering from deformed crystals with arbitrary shapes in Bragg, Laue, and asymmetric geometries. The…
If the phase retrieval problem can be solved by a method similar to that of solving a system of linear equations under the context of FFT, the time complexity of computer based phase retrieval algorithm would be reduced. Here I present such…
We introduce a practical digital holographic method capable of imaging through a diffusive or scattering medium. The method relies on statistical averaging from a rotating ground glass diffuser to negate the adverse effects caused by…
We report an iterative algorithm to retrieve accurate real space information from gas phase ultrafast diffraction measurements with missing data at low momentum transfer. The algorithm operates in a manner similar to phase retrieval…
The diffraction pattern of a single non-periodic compact object, such as a molecule, is continuous and is proportional to the square modulus of the Fourier transform of that object. When arrayed in a crystal, the coherent sum of the…
Statistically sound crystallographic symmetry classifications are obtained with information theory based methods in the presence of approximately Gaussian distributed noise. A set of three synthetic images with very strong Fedorov type…
X-ray near field holography has proven to be a powerful 2D and 3D imaging technique with applications ranging from biomedical research to material sciences. To reconstruct meaningful and quantitative images from the measurement intensities,…
The discovery of new crystalline materials calls for generative models that handle periodic boundary conditions, crystallographic symmetries, and physical constraints, while scaling to large and structurally diverse unit cells. We propose a…
Diffraction tomography aims to recover an object's scattering potential from measured wave fields. In the classical setting, the object is illuminated by plane waves from many directions, and the Fourier diffraction theorem provides a…
Phase retrieval is a nonlinear inverse problem that arises in a wide range of imaging modalities, from electron microscopy to Fourier ptychography. In particular, the reconstruction is facilitated when the sensing matrix is i.i.d. random,…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures,…
Standard X-ray crystallography methods use free-atom models to calculate mean unit cell charge densities. Real molecules, however, have shared charge that is not captured accurately using free-atom models. To address this limitation, a…
Crystals are the foundation of numerous scientific and industrial applications. While various learning-based approaches have been proposed for crystal generation, existing methods seldom consider the space group constraint which is crucial…
We propose a novel projection-based particle method for solving the McKean-Vlasov stochastic differential equations. Our approach is based on a projection-type estimation of the marginal density of the solution in each time step. The…
Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed…
The density distribution in solids is often represented as a sum of Gaussian peaks (or similar functions) centred on lattice sites or via a Fourier sum. Here, we argue that representing instead the $\mathit{logarithm}$ of the density…
The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…
Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown…
Crystalline materials, with symmetrical and periodic structures, exhibit a wide spectrum of properties and have been widely used in numerous applications across electronics, energy, and beyond. For crystalline materials discovery,…
Recently introduced speckle-correlations based techniques enable noninvasive imaging of objects hidden behind scattering layers. In these techniques the hidden object Fourier amplitude is retrieved from the scattered light autocorrelation,…