Related papers: HARES: an efficient method for first-principles el…

An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…

Reconfigurable distributed antennas and reflecting surface (RDARS) has emerged as a promising architecture for communication and sensing performance enhancement. In particular, the new selection gain can be achieved by leveraging the…

A function has been proposed to evaluate the electron density model constructed by inverse Fourier transform using the observed structure amplitudes and trial phase set. The strategy of this function is applying an imaginary electron…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

This work is devoted to the development of an efficient and robust technique for accurate capturing of the electric field in multi-material problems. The formulation is based on the finite element method enriched by the introduction of…

Efficient methods are proposed, for computing integrals appeaing in electronic structure calculations. The methods consist of two parts: the first part is to represent the integrals as contour integrals and the second one is to evaluate the…

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of…

Realization of the anomalous refraction effects predicted by Huygens' metasurfaces (HMS) have required tedious and time-consuming trial-and-error numerical full-wave computations. It is shown herein that these requirements can be alleviated…

We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…

In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…

Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations. Unfortunately, many of the traditional methods fail when the global crystal symmetry is broken, even…

Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…

Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…

High energy electron radiography (HEER) is a promising tool for high energy density physics diagnostics, apart from other tools like X/{\gamma} ray shadowgraphy and high energy proton radiography. Impressive progresses have been made in…

The development of high-brightness free-electron lasers (FEL) has revolutionised our ability to create and study matter in the high-energy-density (HED) regime. Current diagnostic techniques have been very successful in yielding information…

We present new methods for radiative transfer on hierarchial grids. We develop a new method for calculating the scattered flux that employs the grid structure to speed up the computation. We describe a novel subiteration algorithm that can…

The challenge to fully exploit the potential of existing and upcoming scientific instruments like large single-dish radio telescopes is to process the collected massive data effectively and efficiently. As a "quasi 2D stencil computation"…

Swift electrons passing near or through metallic structures have proven to be an excellent tool for studying plasmons and other types of confined optical modes involving collective charge oscillations in the materials hybridized with…

The multi-scale nature of architectured materials raises the need for advanced experimental methods suitable for the identification of their effective properties, especially when their size is finite and they undergo extreme deformations.…

We present a generic algorithm for numbering and then efficiently iterating over the data values attached to an extruded mesh. An extruded mesh is formed by replicating an existing mesh, assumed to be unstructured, to form layers of…