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Almost all applications stop scaling at some point; those that don't are seldom performant when considering time to solution on anything but aspirational/unicorn resources. Recognizing these tradeoffs as well as greater user functionality…
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is appealing as well for the domain of Density Functional Theory…
Effective hydrodynamic modeling is crucial for accurately predicting fluid-particle interactions in diverse fields such as biophysics and materials science. Developing and implementing hydrodynamic algorithms is challenging due to the…
Quantum computing is a rapidly emerging and promising field that has the potential to revolutionize numerous research domains, including drug design, network technologies and sustainable energy. Due to the inherent complexity and divergence…
The field of quantum algorithms is vibrant. Still, there is currently a lack of programming languages for describing quantum computation on a practical scale, i.e., not just at the level of toy problems. We address this issue by introducing…
pyscreener is a Python library that seeks to alleviate the challenges of large-scale structure-based design using computational docking. It provides a simple and uniform interface that is agnostic to the backend docking engine with which to…
We present a major update to QuSpin, SciPostPhys.2.1.003 -- an open-source Python package for exact diagonalization and quantum dynamics of arbitrary boson, fermion and spin many-body systems, supporting the use of various (user-defined)…
We present version 2 of QuTiP, the Quantum Toolbox in Python. Compared to the preceding version [Comput. Phys. Comm. 183 (2012) 1760], we have introduced numerous new features, enhanced performance, made changes in the Application…
Exact diagonalization is a powerful numerical method to study isolated quantum many-body systems. This paper provides a review of numerical algorithms to diagonalize the Hamiltonian matrix. Symmetry and the conservation law help us perform…
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…
The deep learning language of choice these days is Python; measured by factors such as available libraries and technical support, it is hard to beat. At the same time, software written in lower-level programming languages like C++ retain…
We present pyBoLaNO, a Python symbolic package based on SymPy to quickly normal-order (Wick-order) any polynomial in bosonic ladder operators. By extension, this package offers the normal ordering of commutators of any two polynomials in…
In this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy…
We present an introduction to the Quantum Toolbox in Python (QuTiP) in the context of an undergraduate quantum mechanics class and potential senior research projects. QuTiP provides ready-to-use definitions of standard quantum states and…
We present PyQUBO, an open-source, Python library for constructing quadratic unconstrained binary optimizations (QUBOs) from the objective functions and the constraints of optimization problems. PyQUBO enables users to prepare QUBOs or…
We introduce Qunity, a new quantum programming language designed to treat quantum computing as a natural generalization of classical computing. Qunity presents a unified syntax where familiar programming constructs can have both quantum and…
Recent advancements in large language models (LLMs) are propelling us toward artificial general intelligence with their remarkable emergent abilities and reasoning capabilities. However, the substantial computational and memory requirements…
We describe a new C++ library for multiprecision arithmetic for numbers in the order of 100--500 bits, i.e., representable with just a few limbs. The library is written in "optimizing-compiler-friendly" C++, with an emphasis on the use of…
In this proceedings we present Qibocal, an open-source software package for calibration and characterization of quantum processing units (QPUs) based on the Qibo framework. Qibocal is specifically designed for self-hosted QPUs and provides…
One of the defining features of many-body localization is the presence of extensively many quasi-local conserved quantities. These constants of motion constitute a corner-stone to an intuitive understanding of much of the phenomenology of…