Related papers: BAGEL: Brilliantly Advanced General Electronic-str…
TBTK is a software development kit for quantum mechanical calculations and is designed to enable the development of applications that investigate problems formulated on second-quantized form. It also enables method developers to create…
A program package for MATLAB is introduced that helps calculations in quantum information science and quantum optics. It has commands for the following operations: (i) Reordering the qudits of a quantum register, computing the reduced state…
We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…
As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in efficiently leveraging all available on-Node computing…
The Bergm package provides a comprehensive framework for Bayesian inference using Markov chain Monte Carlo (MCMC) algorithms. It can also supply graphical Bayesian goodness-of-fit procedures that address the issue of model adequacy. The…
Digital-analog quantum computing (DAQC) is an alternative paradigm for universal quantum computation combining digital single-qubit gates with global analog operations acting on a register of interacting qubits. Currently, no available…
The new version of the DIZET electroweak library is described. Changes and additional code features concerning the previous version are explained. The software allows one to make state-of-the-art theoretical predictions for…
Bayesian Networks (BNs) are used in various fields for modeling, prediction, and decision making. pgmpy is a python package that provides a collection of algorithms and tools to work with BNs and related models. It implements algorithms for…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
Modern analysis of high energy physics (HEP) data needs advanced statistical tools to separate signal from background. A C++ package has been implemented to provide such tools for the HEP community. The package includes linear and quadratic…
CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…
We describe a Common Lisp package suitable for the high-level design, specification, simulation, and instrumentation of real-time distributed algorithms and hardware on which to run them. We discuss various design decisions around the…
Graph rewrite systems are powerful tools to model and study complex problems in various fields of research. Their successful application to chemical reaction modelling on a molecular level was shown but no appropriate and simple system is…
Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toru\'n. The package provides an efficient and reliable platform…
This paper introduces a novel research direction for model-to-text/code transformations by leveraging Large Language Models (LLMs) that can be enhanced with Retrieval-Augmented Generation (RAG) pipelines. The focus is on quantum and hybrid…
Numerical investigations are an important research tool in quantum information theory. There already exists a wide range of computational tools for quantum information theory implemented in various programming languages. However, there is…
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…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…