Related papers: Forte: A Suite of Advanced Multireference Quantum …
In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address…
The Durham High Energy Physics Database (HEPData) has been built up over the past four decades as a unique open-access repository for scattering data from experimental particle physics papers. It comprises data points underlying several…
Factor Engine is a high-performance, open-source Python library designed for the systematic computation and analysis of financial factors. Built around a modular and extensible API that leverages Python decorators, Factor Engine enables…
In organic proton-transfer ferroelectrics (OPTFe), molecules are linked together in a hydrogen-bonded network and proton transfer (PT) between molecules is the dominant mechanism of ferroelectric switching. Their fast switching frequencies…
The deployment of large language models (LLMs) is often constrained by memory bandwidth, where the primary bottleneck is the cost of transferring model parameters from the GPU's global memory to its registers. When coupled with custom…
We present the official release of the EFfective Field theORy surrogaTe (Effort), a novel and efficient emulator designed for the Effective Field Theory of Large-Scale Structure (EFTofLSS). This tool combines state-of-the-art numerical…
Quantum computing, leveraging quantum phenomena like superposition and entanglement, is emerging as a transformative force in computing technology, promising unparalleled computational speed and efficiency crucial for engineering…
We present version 2.0 of QRATPre+, a preprocessor for quantified Boolean formulas (QBFs) based on the QRAT proof system and its generalization QRAT+. These systems rely on strong redundancy properties of clauses and universal literals.…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
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,…
Atom probe tomography (APT) has matured to a versatile nanoanalytical characterization tool with applications that range from materials science to geology and possibly beyond. Already, well over 100 APT microscopes exist worldwide.…
We describe an open-source toolkit for neural machine translation (NMT). The toolkit prioritizes efficiency, modularity, and extensibility with the goal of supporting NMT research into model architectures, feature representations, and…
This paper proposed a framework based on quantum computing for reliability assessment of complex systems. The 'Quantum Twin' concept was also proposed. The framework can be used to accelerate the reliability assessment of large-scale…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
We describe a digital object and respository architecture for storing and disseminating digital library content. The key features of the architecture are: (1) support for heterogeneous data types; (2) accommodation of new types as they…
StructOpt, an open-source structure optimization suite, applies genetic algorithm and particle swarm methods to obtain atomic structures that minimize an objective function. The objective function typically consists of the energy and the…
We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is…
One of us (MEC) developed a hands-on workbook for density-functional theory (DFT) during the summer of 2020. The idea was to have something that could be used to provide practical teaching for students at the Masters or advanced…
In case of inquiry-based education, the priority is the pupil's activity, developing his/her practical and research skills. We can use the knowledge and skills obtained by the pupil from other subjects. Applied informatics into physics…
The theorems of density functional theory (DFT) and reduced density matrix functional theory (RDMFT) establish a bijective map between the external potential of a many-body system and its electron density or one-particle reduced density…