Search Results for "decomposition"

NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time excited-state TDDFT calculations. The code is written to take advantage of multilevel parallelisms of the FEAST eigenvalue solver to target systems containing many distributed-memory compute nodes. The real space mesh is generated using the software tetgen.

QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.

...Our Particle Image Velocimetry (PIV) tool, prana, implements a Robust Phase Correlation kernel for PIV analysis, and now includes Particle Tracking Velocimetry and sizing tools. Tools for pressure calculation, proper orthogonal decomposition (POD), and 3d imaging are under development.

...It allows the user to define any optical setup (composed typically of laser sources, mirrors, lenses, electro-optical modulators and detectors) and to compute the static laser field at any point. It uses a Hermite-Gauss modal decomposition to simulate diffraction limited optics. This tool is being developed mainly for simulation of large scale interferometers with resonant cavities used for the detection of gravitational waves. Subscribe to the mailing list for updates and news. If you use MIST in your own simulation work, please cite is as G. Vajente, "Fast modal simulation of paraxial optical systems: the MIST open source toolbox" Classical and Quantum Gravity 30, 075014 (2013)

In many parallel scientific applications the process of grid generation, decomposition, message passing, and performance measurements are of similar stucture. The projects intention is to develop a generic function library that will contain all these.