Related papers: BAGEL: Brilliantly Advanced General Electronic-str…
Quantum Computing is a new paradigm that enables several advances which are impossible using classical technology. With the rise of quantum computers, the software is also invited to change so that it can better fit this new computation…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
Most classical results in circuit complexity theory concern circuits over the Boolean domain. Besides their simplicity and the ease of comparing different languages, the actual architecture of computers is also an important motivating…
We give an overview of a Macaulay2 package for computing with the multigraded BGG correspondence. This software builds on the package BGG due to Abo-Decker-Eisenbud-Schreyer-Smith-Stillman, which concerns the standard graded BGG…
This document introduces a set of 24 box-constrained numerical global optimization problem instances, systematically constructed using the Generalized Numerical Benchmark Generator (GNBG). These instances cover a broad spectrum of problem…
Atomic ensembles, comprising clouds of atoms addressed by laser fields, provide an attractive system for both the storage of quantum information, and the coherent conversion of quantum information between atomic and optical degrees of…
Programming current supercomputers efficiently is a challenging task. Multiple levels of parallelism on the core, on the compute node, and between nodes need to be exploited to make full use of the system. Heterogeneous hardware…
OpenEDGAR is an open source Python framework designed to rapidly construct research databases based on the Electronic Data Gathering, Analysis, and Retrieval (EDGAR) system operated by the US Securities and Exchange Commission (SEC).…
Various applications of quantum algebraic techniques in nuclear structure physics and in molecular physics are briefly reviewed and a recent application of these techniques to the structure of atomic clusters is discussed in more detail.
The electrical and electronic engineering has used parallel programming to solve its large scale complex problems for performance reasons. However, as parallel programming requires a non-trivial distribution of tasks and data, developers…
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 survey some general-purpose symbolic software packages that implement algorithms from enumerative and analytic combinatorics. Software for the following areas is covered: basic combinatorial objects, symbolic combinatorics, P\'olya…
Creating a highly parallel and flexible discrete element software requires an interdisciplinary approach, where expertise from different disciplines is combined. On the one hand domain specialists provide interaction models between…
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite element program,…
We introduce QuantumGEP, a scientific computer program that uses gene expression programming (GEP) to find a quantum circuit that either (i) maps a given set of input states to a given set of output states, or (ii) transforms a fixed…
We describe the open-source global fitting package GAMBIT: the Global And Modular Beyond-the-Standard-Model Inference Tool. GAMBIT combines extensive calculations of observables and likelihoods in particle and astroparticle physics with a…
Quantum computing has the potential to offer substantial computational advantages over conventional computing. Recent advances in quantum computing hardware and algorithms have enabled a class of classically parallel quantum workloads,…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
p$^\dagger$q is a C++ accelerated Python library designed to generate equations for many-body quantum chemistry methods and to realize proof-of-concept implementations of these equations for rapid prototyping. Central to this library is a…
Recent advances in graph learning have paved the way for innovative retrieval-augmented generation (RAG) systems that leverage the inherent relational structures in graph data. However, many existing approaches suffer from rigid, fixed…