Related papers: BAGEL: Brilliantly Advanced General Electronic-str…
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also…
The manual creation of gold standards for named entity recognition and entity linking is time- and resource-intensive. Moreover, recent works show that such gold standards contain a large proportion of mistakes in addition to being…
This article describes haggies, a program for the generation of optimised programs for the efficient numerical evaluation of mathematical expressions. It uses a multivariate Horner-scheme and Common Subexpression Elimination to reduce the…
This work introduces a new software package `Sesame' for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain…
This article summarizes recent updates to the p$^\dagger$q package, which is a C++ accelerated Python library for generating equations and computer code corresponding to singly-reference many-body quantum chemistry methods such as…
The c2x code fills two distinct roles. Its first role is as a converter between the binary format .check files from the Castep electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the…
We classify and review current approaches to software infrastructure for research, development and delivery of NLP systems. The task is motivated by a discussion of current trends in the field of NLP and Language Engineering. We describe a…
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may…
The Global and Modular Beyond-Standard Model Inference Tool (GAMBIT) is an open source software framework for performing global statistical fits of particle physics models, using a wide range of particle and astroparticle data. In this…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
In many-particle problems involving interacting fermions or bosons, the most natural language for expressing the Hamiltonian, the observables, and the basis states is the language of the second-quantization operators. It thus appears…
Quantum computing has demonstrated the potential to solve computationally intensive problems more efficiently than classical methods. Many software engineering tasks, such as test case selection, static analysis, code clone detection, and…
Nowadays electrical impedance spectroscopy (EIS) has become an advanced experimental technique with a wide range of applications: from simple passive circuits diagnostics to semiconductor high-end device development and breakthrough…
We present a new quantum programming language called "Quala" that enables true full-stack programming of quantum hardware. Quala allows seamless integration of abstraction layers such as the digital circuit layer and the analog control…
Large language models have shown strong performance on broad-domain knowledge and reasoning benchmarks, but it remains unclear how well language models handle specialized animal-related knowledge under a unified closed-book evaluation…
Retrieval-Augmented Generation allows to enhance Large Language Models with external knowledge. In response to the recent popularity of generative LLMs, many RAG approaches have been proposed, which involve an intricate number of different…
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…
The increasing availability of GPUs for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. The complexity of integral kernels for high angular momentum basis functions however often…
Wavelets and Multiwavelets have lately been adopted in Quantum Chemistry to overcome challenges presented by the two main families of basis sets: Gaussian atomic orbitals and plane waves. In addition to their numerical advantages (high…
Particle accelerators are among the largest, most complex devices. To meet the challenges of increasing energy, intensity, accuracy, compactness, complexity and efficiency, increasingly sophisticated computational tools are required for…