相关论文: CMISTARK: Python package for the Stark-effect calc…

DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational…

In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…

The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…

Quantum state tomography (QST) is typically performed from a frequentist viewpoint using maximum likelihood estimation (MLE) which seeks to find the best plausible state consistent with the data by maximizing a likelihood function /…

The Compact Linear Collider (CLIC) is a mature option for a future electron-positron collider operating at centre-of-mass energies of up to 3 TeV. CLIC will be built and operated in a staged approach with three centre-of-mass energies…

ABCpy is a highly modular scientific library for Approximate Bayesian Computation (ABC) written in Python. The main contribution of this paper is to document a software engineering effort that enables domain scientists to easily apply ABC…

$clustertools$ is a Python package for analyzing star cluster simulations. The package is built around the $StarCluster$ class, which stores all data read in from the snapshot of a given model star cluster. The package contains functions…

The ultimate goal of the observation of nonthermal emission from astrophysical sources is to understand the underlying particle acceleration and evolution processes, and few tools are publicly available to infer the particle distribution…

We describe a fast and accurate method for estimation of the cosmic microwave background (CMB) anisotropy angular power spectrum --- Monte Carlo Apodised Spherical Transform EstimatoR. Originally devised for use in the interpretation of the…

In this work we report on a new version of FeynCalc, a Mathematica package widely used in the particle physics community for manipulating quantum field theoretical expressions and calculating Feynman diagrams. Highlights of the new version…

High dimensional sampling is an important computational tool in statistics and other computational disciplines, with applications ranging from Bayesian statistical uncertainty quantification, metabolic modeling in systems biology to volume…

This paper describes a package for calculations of expressions with Dirac matrixes. Advantages to existing similar packages are described. MatrixExp package is intended for simplification of complex expressions involving $\gamma$-matrixes,…

As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…

Chain event graphs (CEGs) are a recent family of probabilistic graphical models that generalise the popular Bayesian networks (BNs) family. Crucially, unlike BNs, a CEG is able to embed, within its graph and its statistical model,…

In thermal plasma spectroscopy, Stark broadening measurement of hydrogen spectral lines is considered to be a good and reliable measurement for electron density. Unlike intensity based measurements, Stark broadening measurements can pose a…

The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as the size of the molecule increases,…

This paper introduces Sparklen, a statistical learning toolkit for Hawkes processes in Python, designed to bring together efficiency and ease of use. The purpose of this package is to provide the Python community with a complete suite of…

In this paper, we present results obtained using QMCTorch, a modular framework for real-space Quantum Monte Carlo (QMC) simulations of small molecular systems. Built on the popular deep learning library PyTorch, QMCTorch is GPU-native and…

We present msmJAX, a Python package implementing the multilevel summation method with B-spline interpolation, a linear-scaling algorithm for efficiently evaluating electrostatic and other long-range interactions in particle-based…

Weak lensing of CMB anisotropies and polarization for the power spectra and higher order statistics can be handled directly in harmonic-space without recourse to real-space correlation functions. For the power spectra, this approach not…