Related papers: Pyqcm: An open-source Python library for quantum c…

Quantum trajectory methods can be used for a wide range of open quantum systems to solve the master equation by unraveling the density operator evolution into individual stochastic trajectories in Hilbert space. This C++ class library…

PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…

Cluster Perturbation Theory (CPT) is a technique for computing the spectral function of fermionic models with local interactions. By combining the solution of the model on a finite cluster with perturbation theory on intra-cluster hoppings,…

Quantum periodic cluster methods for strongly correlated electron systems are reformulated and developed. The reformulation and development are based on a canonical transformation which periodizes the fermions in the cluster space. The…

We introduce Unitaria, a Python library that brings the simplicity of classical linear algebra toolkits such as NumPy and SciPy to the implementation of quantum algorithms based on block encodings, a general-purpose abstraction in which a…

In this paper, we present a new version of the $i$QIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuous-time quantum Monte Carlo…

Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…

K-means is a classical clustering algorithm with wide applications. However, soft K-means, or fuzzy c-means at m=1, remains unsolved since 1981. To address this challenging open problem, we propose a novel clustering model, i.e.…

We present TRIQS/CTHYB, a state-of-the art open-source implementation of the continuous-time hybridisation expansion quantum impurity solver of the TRIQS package. This code is mainly designed to be used with the TRIQS library in order to…

PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…

Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…

In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, the development of reliable theoretical models is essential.…

We introduce SpinPulse, an open-source python package for simulating spin qubit-based quantum computers at the pulse-level. SpinPulse models the specific physics of spin qubits, particularly through the inclusion of classical non-Markovian…

We developed PyQUDA, a Python wrapper for QUDA written in Cython, designed to facilitate lattice QCD calculations using the Python programming language. PyQUDA leverages the optimized linear algebra capabilities of NumPy/CuPy/PyTorch, along…

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…

QwaveMPS is an open-source Python library for simulating one-dimensional quantum many-body waveguide systems using matrix product states (MPS). It provides a user-friendly interface for constructing, evolving, and analyzing quantum states…

We generalized the recently introduced new impurity solver based on the diagrammatic expansion around the atomic limit and Quantum Monte Carlo summation of the diagrams. We present generalization to the cluster of impurities, which is at…

Given the ubiquity of lattice models in physics, it is imperative for researchers to possess robust methods for quantifying clusters on the lattice --- whether they be Ising spins or clumps of molecules. Inspired by biophysical studies, we…

DisCoPy (Distributional Compositional Python) is an open source toolbox for computing with string diagrams and functors. In particular, the diagram data structure allows to encode various kinds of quantum processes, with functors for…

The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…