Related papers: HARES: an efficient method for first-principles el…
We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an efficient interior eigenproblem solver, the Sakurai-Sugiura…
Analysis of XRD diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data-driven methods for materials design, candidate materials can be quickly screened for the study of a…
A periodic arrangement of 2D conducting planes is known to host a (bulk) plasmon dispersion that interpolates between the typical, gapped behavior of 3D metals and a gapless, acoustic regime as a function of the out-of-plane wavevector. The…
A new field of numerical astrophysics is introduced which addresses the solution of large, multidimensional structural or slowly-evolving problems (rotating stars, interacting binaries, thick advective accretion disks, four dimensional…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
We applied machine learning to the entire data history of ESO's High Accuracy Radial Velocity Planet Searcher (HARPS) instrument. Our primary goal was to recover the physical properties of the observed objects, with a secondary emphasis on…
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and errors of electronic-structure calculations is crucial to…
COMPASS is a multi-purpose fixed-target experiment at the CERN Super Proton Synchrotron aimed at studying the structure and spectrum of hadrons. One primary goal is the search for new hadronic states, in particular spin-exotic mesons and…
The full-wave simulation of complex electromagnetic surfaces such as reflectarrays and metasurfaces is a challenging problem. In this paper, we present a macromodeling approach to efficiently simulate complex electromagnetic surfaces…
Deep learning methods for electronic-structure Hamiltonian prediction has offered significant computational efficiency advantages over traditional DFT methods, yet the diversity of atomic types, structural patterns, and the high-dimensional…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Multiplicative fading is a major limitation of reconfigurable intelligent surfaces (RIS), restricting their effective coverage in both existing sub-6GHz systems and future mmWave networks. Although active RIS architectures mitigate this…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
The physical interpretation of spectro-interferometric data is strongly model-dependent. On one hand, models involving elaborate radiative transfer solvers are too time consuming in general to perform an automatic fitting procedure and…
Deep Neural Networks (DNNs) excel in learning hierarchical representations from raw data, such as images, audio, and text. To compute these DNN models with high performance and energy efficiency, these models are usually deployed onto…
Over the last two decades, Electron Energy Loss Spectroscopy (EELS) imaging with a scanning transmission electron microscope (STEM) has emerged as a technique of choice for visualizing complex chemical, electronic, plasmonic, and phononic…
Dielectric structures composed of many inclusions that manipulate light in ways the bulk materials cannot are commonly seen in the field of metamaterials. In these structures, each inclusion depends on a set of parameters such as location…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Two major areas of modern radio astronomy, namely, explosive astrophysical transient phenomena and observations of cosmological structures, are driving the design of aperture arrays towards large numbers of low-cost elements consisting of…