Related papers: eminus -- Pythonic electronic structure theory
This report introduces Juno, a modular Python package for optical design and simulation. Juno consists of a complete library that includes a graphical user interface to design and visualise arbitrary optical elements, set up wave…
Containers are an emerging technology that hold promise for improving productivity and code portability in scientific computing. We examine Linux container technology for the distribution of a non-trivial scientific computing software stack…
Information technology and data science development stimulate transformation in many fields of scientific knowledge. In recent years, a large number of specialized systems for information and knowledge management have been created in…
Inversions of airborne EM data are often an iterative process, not only requiring that the researcher be able to explore the impact of changing components such as the choice of regularization functional or model parameterization, but also…
Background and Objective: Computational ultrasound imaging has become a well-established methodology in the ultrasound community. Simulations of ultrasound sequences and images allow the study of innovative techniques in terms of emission…
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
The enabling of scientific experiments that are embarrassingly parallel, long running and data-intensive into a cloud-based execution environment is a desirable, though complex undertaking for many researchers. The management of such…
Deep understanding of electromagnetic signals is fundamental to dynamic spectrum management, intelligent transportation, autonomous driving and unmanned vehicle perception. The field faces challenges because electromagnetic signals differ…
Recently, there has been growing interest in using physics-informed neural networks (PINNs) to solve differential equations. However, the preservation of structure, such as energy and stability, in a suitable manner has yet to be…
We present an object-oriented open-source framework for solving the dynamics of open quantum systems written in Python. Arbitrary Hamiltonians, including time-dependent systems, may be built up from operators and states defined by a quantum…
The work presents elecode, open-source software for various electrical engineering applications that require considering electromagnetic processes. The primary focus of the software is power engineering applications. However, the software…
Franka Emika robots have gained significant popularity in research and education due to their exceptional versatility and advanced capabilities. This work introduces panda-py - a Python interface and framework designed to empower Franka…
Microgrids, self contained electrical grids that are capable of disconnecting from the main grid, hold potential in both tackling climate change mitigation via reducing CO2 emissions and adaptation by increasing infrastructure resiliency.…
We propose Enginuity - the first open, large-scale, multi-domain engineering diagram dataset with comprehensive structural annotations designed for automated diagram parsing. By capturing hierarchical component relationships, connections,…
Simulation-driven development of intelligent machines benefits from artificial terrains with controllable, well-defined characteristics. However, most existing tools for terrain generation focus on artist-driven workflows and visual…
We give an introduction to the Einstein Toolkit, a mature, open-source computational infrastructure for numerical relativity based on the Cactus Framework, for the target group of new users. This toolkit is composed of several different…
The European Materials and Modelling Ontology (EMMO) is a top-level ontology designed by the European Materials Modelling Council to facilitate semantic interoperability between platforms, models, and tools in computational molecular…
Existing open-source modeling frameworks dedicated to energy systems optimization typically utilize (mixed-integer) linear programming ((MI)LP) formulations, which lack modeling freedom for technical system design and operation. We present…
In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial…