Related papers: Quantitative structure determination from experime…
Three-dimensional electron tomography is used to understand the structure and properties of samples in chemistry, materials science, geoscience, and biology. With the recent development of high-resolution detectors and algorithms that can…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
We outline a machine learning strategy for determining the effective interaction in the condensed phases of matter using scattering. Via a case study of colloidal suspensions, we showed that the effective potential can be probabilistically…
We investigate the eigenstructure of matrix formulations used for modeling scattering processes within materials in transmission electron microscopy. Dynamical scattering is crucial for describing the interaction between an electron wave…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
It is possible to fabricate mesoscopic structures where at least one of the dimensions is of the order of de Broglie wavelength for cold electrons. By using semiconductors, composed of more than one material combined with a metal slip-gate,…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
We investigate the scattering phenomena in two dimensions produced by a general finite-range nonseparable potential. This situation can appear either in a Cartesian geometry or in a heterostructure with cylindrical symmetry. Increasing the…
Single molecule X-ray scattering experiments with free electron lasers have opened a new route to the structure determination of biomolecules. Because typically only very few photons per scattering image are recorded and thus the…
The ability to localize, identify and measure the electronic environment of individual atoms will provide fundamental insights into many issues in materials science, physics and nanotechnology. We demonstrate, using an aberration-corrected…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We present a novel approach to the regression of quantum mechanical energies based on a scattering transform of an intermediate electron density representation. A scattering transform is a deep convolution network computed with a cascade of…
High quality scanning transmission electron microscopy (STEM) data acquisition and analysis has become increasingly important due to the commercial demand for investigating the properties of complex materials such as battery cathodes;…
We apply to the nucleon-nucleus inelastic process a fully coherent microscopic multiple scattering approach. Our study addresses the complexities inherent in characterizing inelastic scattering events, offering a comprehensive theoretical…
Electron scattering is a tool that can provide relatively clean view of the nuclear structure in both ground and excited states, as it depends on the well-known electromagnetic interaction. But since the common expressions for its cross…
Direct electron detectors in scanning transmission electron microscopy give unprecedented possibilities for structure analysis at the nanoscale. In electronic and quantum materials, this new capability gives access to, for example, emergent…
Holographic MIMO is a spatially-constrained MIMO system with a massive number of antennas, possibly thought of, in its ultimate form, as a spatially-continuous electromagnetic aperture. Accurate and tractable channel modeling is critical to…