Related papers: High-throughput electronic band structure calculat…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases…
Accurate modeling of electronic properties of nanostructures is a challenging theoretical problem. Methods making use of continuous media approximation, such as k.p, sometimes struggle to reproduce results obtained with more accurate…
We introduce a general framework for flow problems over hypergraphs. In our problem formulation, which we call the convex flow problem, we have a concave utility function for the net flow at every node and a concave utility function for…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
This paper reports the investigations done to adapt the Characteristic Boundary Conditions (CBC) to the Lattice-Boltzmann formalism for high Reynolds number applications. Three CBC formalisms are implemented and tested in an open source LBM…
In multiphase flow systems, classifying flow patterns is crucial to optimize fluid dynamics and enhance system efficiency. Current industrial methods and scientific laboratories mainly depend on techniques such as flow visualization using…
We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the $\textit{k}$-projection method, which projects the wavefunction of the supercell onto…
Mass spectrometry is a powerful and widely used tool for identifying molecular structures due to its sensitivity and ability to profile complex samples. However, translating spectra into full molecular structures is a difficult,…
There has been an increasing interest in developing efficient immersed boundary method (IBM) based on Cartesian grids, recently in the context of high-order methods. IBM based on volume penalization is a robust and easy to implement method…
Stream Processing (SP) has evolved as the leading paradigm to process and gain value from the high volume of streaming data produced e.g. in the domain of the Internet of Things. An SP system is a middleware that deploys a network of…
Progress in science is deeply bound to the effective use of high-performance computing infrastructures and to the efficient extraction of knowledge from vast amounts of data. Such data comes from different sources that follow a cycle…
In this study, we develop computational models and methodology for accurate multi-component-flow simulation in under-resolved multi-scale porous structures. It is generally impractical to fully resolve the flow in porous structures with…
Visual Simultaneous Localization and Mapping (vSLAM) is a prevailing technology for many emerging robotic applications. Achieving real-time SLAM on mobile robotic systems with limited computational resources is challenging because the…
Verification of algorithms and data structures utilized in modern autonomous and semi-autonomous vehicles for land, sea, air, and space presents a significant challenge. Autonomy algorithms, e.g., route planning, pattern matching, and…
The transient start-up flow solution with slip is a useful tool to verify Computational Fluid Dynamics (CFD) simulations. However, a highly accurate, open-source black box solution does not seem to be available. Our method provides a fast,…
In this paper we developed a numerical methodology to study some incompressible fluid flows without free surface, using the curvilinear coordinate system and whose edge geometry is constructed via parametrized spline. First, we discussed…
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and…
The evolution of any complex dynamical system is described by its state derivative operators. However, the extraction of the exact N-order state derivative operators is often inaccurate and requires approximations. The open-source CFD code…
Bridging the gap between algorithm development and hardware realization remains a persistent challenge, particularly in latency- and resource-constrained domains such as wireless communication. While MATLAB provides a mature environment for…