Related papers: Development of simulation package 'ELSES' for extr…
Structural analyses are an integral part of computational research on nucleation and supercooled water, whose accuracy and efficiency can impact the validity and feasibility of such studies. The underlying molecular mechanisms of these…
The Large Eddy Simulation (LES) approach - solving numerically the large scales of a turbulent system and accounting for the small-scale influence through a model - is applied to nonlinear gyrokinetic systems that are driven by a number of…
Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current…
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…
CELES is a freely available MATLAB toolbox to simulate light scattering by many spherical particles. Aiming at high computational performance, CELES leverages block-diagonal preconditioning, a lookup-table approach to evaluate costly…
We substantially update the capabilities of the open-source software instrument Modules for Experiments in Stellar Astrophysics (MESA). MESA can now simultaneously evolve an interacting pair of differentially rotating stars undergoing…
Optimal use of computing resources requires extensive coding, tuning and benchmarking. To boost developer productivity in these time consuming tasks, we introduce the Experimental Linear Algebra Performance Studies framework (ELAPS), a…
This paper presents the simulation of the GLAST high energy gamma-ray telescope. The simulation package, written in C++, is based on the Geant4 toolkit, and it is integrated into a general framework used to process events. A detailed…
Large computer models are ubiquitous in the earth sciences. These models often have tens or hundreds of tuneable parameters and can take thousands of core-hours to run to completion while generating terabytes of output. It is becoming…
A linear scale method for calculating electronic properties of large and complex systems is introduced within a local density approximation. The method is based on the Chebyshev polynomial expansion and the time-dependent method, which is…
We present a fully modular and scalable software pipeline for processing electron microscope (EM) images of brain slices into 3D visualization of individual neurons and demonstrate an end-to-end segmentation of a large EM volume using a…
The recent advances in nanowire (NW) growth technology have made possible the growth of more complex structures such as core-multi-shell (CMS) NWs. We propose the approach for calculation of electron subbands in cylindrical CMS NWs within…
The eXtended CASA Line Analysis Software Suite (XCLASS) is a toolbox for the Common Astronomy Software Applications package (CASA) containing new functions for modeling interferometric and single dish data. Among the tools is the myXCLASS…
Recent advances in both theory and methods have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble-based simulations are used widely to compute a number of individual…
Extreme learning machine (ELM) as a neural network algorithm has shown its good performance, such as fast speed, simple structure etc, but also, weak robustness is an unavoidable defect in original ELM for blended data. We present a new…
The equivalent split-circuit formulation is a novel approach that has recently been applied to a range of power system related problems. As a result, a linear and a nonlinear method for power system state estimation with simultaneous…
Developing complex engineered systems (CES) poses significant challenges for engineers, managers, designers, and businesspeople alike due to the inherent complexity of the systems and contexts involved. Furthermore, experts have expressed…
Many socio-economical critical domains (such as sustainability, public health, and disasters) are characterized by highly complex and dynamic systems, requiring data and model-driven simulations to support decision-making. Due to a large…
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…
As simulation system, the variety of physics processes implemented is one of the most important functionalities. In that sense, Geant4 is one of the most powerful simulation toolkits. Its flexibility and expansibility brought by…