Related papers: eminus -- Pythonic electronic structure theory
The ultimate goal of this research proposal is the creation of a micro-optomechanical intelligence. The proposal centers on the development and investigation of very large-scale integrated (VLSI) arrays of coupled M/NEMS devices as…
emcee is a Python library implementing a class of affine-invariant ensemble samplers for Markov chain Monte Carlo (MCMC). This package has been widely applied to probabilistic modeling problems in astrophysics where it was originally…
Many scientific problems require multiple distinct computational tasks to be executed in order to achieve a desired solution. We introduce the Ensemble Toolkit (EnTK) to address the challenges of scale, diversity and reliability they pose.…
The diverse spectrum of material characteristics including band gap, mechanical moduli, color, phonon and electronic density of states, along with catalytic and surface properties are intricately intertwined with the atomic structure and…
LensKit is an open-source toolkit for building, researching, and learning about recommender systems. First released in 2010 as a Java framework, it has supported diverse published research, small-scale production deployments, and education…
While free/libre and open source software (FLOSS) is critical to global computing infrastructure, the maintenance of widely-adopted FLOSS packages is dependent on volunteer developers who select their own tasks. Risk of failure due to the…
Our world is changing fast. On one hand, technological developments provide us with new and powerful electronics devices on almost a weekly basis. On the other hand, the end-user of these electronics is now rarely required to actually…
Python is a popular high-level general-purpose programming language also heavily used by the scientific community. It supports a variety of different programming paradigms and is preferred by many for its ease of use. With the vision of…
Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…
Extension of the open-source simulation package GSEIM for power electronics applications is presented. Recent developments in GSEIM, including those oriented specifically towards power electronic circuits, are described. Some examples of…
We present the open source Astrophysical Multi-purpose Software Environment (AMUSE, www.amusecode.org), a component library for performing astrophysical simulations involving different physical domains and scales. It couples existing codes…
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…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
Technology is becoming increasingly pervasive. At present, the system components working together to provide functionality, be they purely software or with a physical element, tend to operate within silos, bound to a particular application…
Processing-in-memory (PIM) promises to alleviate the data movement bottleneck in modern computing systems. However, current real-world PIM systems have the inherent disadvantage that their hardware is more constrained than in conventional…
Distributed, large-scale quantum computing will need architectures that combine matter-based qubits with photonic links, but today's software stacks target either gate-based chips or linear-optical devices in isolation. We introduce Optyx,…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
The set of externally visible properties associated with process variables in the Experimental Physics and Industrial Control System (EPICS) is predefined in the EPICS base distribution and is therefore not extensible by plug-compatible…
Remote Controlled laboratories is a teaching and learning tool that increasingly becomes fundamental in the teaching and learning processes at all the levels. A study of available systems highlights a series of limitations on the used…
We present PyRigi, a novel Python package designed to study the rigidity properties of graphs and frameworks. Among many other capabilities, PyRigi can determine whether a graph admits only finitely many ways, up to isometries, of being…