Related papers: eminus -- Pythonic electronic structure theory
E-graphs have emerged as a versatile data structure with applications in synthesis, optimization, and verification through techniques such as equality saturation. This paper introduces Python bindings for the experimental egglog library…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
We present PyMoosh, a Python-based simulation library designed to provide a comprehensive set of numerical tools allowing to compute essentially all optical characteristics of multilayered structures, ranging from reflectance and…
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capabilities, performing well compared to other electronic…
Trilinos is a community-developed, open-source software framework that facilitates building large-scale, complex, multiscale, multiphysics simulation code bases for scientific and engineering problems. Since the Trilinos framework has…
Twistronics is an emerging and captivating field in condensed matter physics and material science. However, accurately and efficiently calculating the electronic structures of twisted systems remains a significant challenge. To address…
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and materials science, among other disciplines. Following standard…
We introduce STRAUSS (Sonification Tools and Resources for Analysis Using Sound Synthesis) a modular, self-contained and flexible Python sonification package, operating in a free and open source (FOSS) capacity. STRAUSS is intended to be a…
Freely and openly shared low-cost electronic applications, known as open electronics, have sparked a new open-source movement, with much un-tapped potential to advance scientific research. Initially designed to appeal to electronic…
imbalanced-ensemble, abbreviated as imbens, is an open-source Python toolbox for leveraging the power of ensemble learning to address the class imbalance problem. It provides standard implementations of popular ensemble imbalanced learning…
Decision making in uncertain scenarios is an ubiquitous challenge in real world systems. Tools to deal with this challenge include simulations to gather information and statistical emulation to quantify uncertainty. The machine learning…
Eisen is an open source python package making the implementation of deep learning methods easy. It is specifically tailored to medical image analysis and computer vision tasks, but its flexibility allows extension to any application. Eisen…
The progression of scientific computing resources has enabled the numerical approximation of mathematical models describing complex physical phenomena. A significant portion of researcher time is typically dedicated to the development of…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
Due to the complex specifications of current electronic systems, design decisions need to be explored automatically. However, the exploration process is a complex task given the plethora of design choices such as the selection of…
Scaling data volume and diversity is critical for generalizing embodied intelligence. While synthetic data generation offers a scalable alternative to expensive physical data acquisition, existing pipelines remain fragmented and…
This paper puts forward the vision of creating a library of neural-network-based models for power system simulations. Traditional numerical solvers struggle with the growing complexity of modern power systems, necessitating faster and more…
The decarbonization of energy systems worldwide requires a transformation of their design and operation across all sectors, that is, the residential and commercial, industrial, and transportation sectors. Energy system models are frequently…
The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory.…