Related papers: CELL: a Python package for cluster expansion with …
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
Scikit-HEP is a community-driven and community-oriented project with the goal of providing an ecosystem for particle physics data analysis in Python. Scikit-HEP is a toolset of approximately twenty packages and a few "affiliated" packages.…
Capacitated spatial clustering, a type of unsupervised machine learning method, is often used to tackle problems in compressing, classifying, logistic optimization and infrastructure optimization. Depending on the application at hand, a…
A new symplectic-based shell-model approach to clustering in atomic nuclei is proposed by considering the simple system $^{20}$Ne. Its relation to the collective excitations of this system is mentioned as well. The construction of the Pauli…
In this paper we present the new Dune-Python module which provides Python bindings for the Dune core, which is a C++ environment for solving partial differential equations. The aim of this new module is to firstly provide the general…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
Small and wide angle x-ray scattering tensor tomography are powerful methods for studying anisotropic nanostructures in a volume-resolved manner, and are becoming increasingly available to users of synchrotron facilities. The analysis of…
We develop a numerical linked cluster expansion (NLCE) method that can be applied directly to inhomogeneous systems, for example Hamiltonians with disorder and dynamics initiated from inhomogeneous initial states. We demonstrate the method…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
We present the Python Tree Tensor Network package (pyTTN) for the evaluation of dynamical properties of closed and open quantum systems that makes use of Tree Tensor Network (TTN), or equivalently the multi-layer multiconfiguration…
Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…
We have developed a method to improve the doping computation efficiency, this method is based on first principles calculations and cluster expansion. First principles codes produce highly accurate total energies and optimized geometries for…
Computer-aided design for synthetic biology promises to accelerate the rational and robust engineering of biological systems; it requires both detailed and quantitative mathematical and experimental models of the processes to (re)design,…
We review some recent progress on applications of Cluster Expansions. We focus on a system of classical particles living in a continuous medium and interacting via a stable and tempered pair potential. We review the cluster expansion in…
Modern large scale cosmological hydrodynamic simulations require robust tools capable of analysing their data outputs in a parallel and efficient manner. We introduce SOAP (Spherical Overdensity and Aperture Processor), a Python package…
The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…
A Cluster Expansion Model (CEM), representing a relativistic extension of Mayer's cluster expansion, is constructed to study baryon number fluctuations in QCD. The temperature dependent first two coefficients, corresponding to the partial…
Linked cluster expansions provide a useful tool both for analytical and numerical investigations of lattice field theories. The expansion parameter is the interaction strength fields at neighboured lattice sites are coupled. They result…
Insight into structural and thermodynamic properties of nanoparticles is crucial for designing optimal catalysts with enhanced activity and stability. We present a semi-automated workflow for parameterizing the atomic cluster expansion…