相关论文: PyCrystalField: Software for Calculation, Analysis…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
Many numerical simulation tools have been developed and are on the market, but there is still a strong need for appropriate tools capable of simulating multi-field problems, especially in aeroacoustics. Therefore, openCFS provides an…
The program package SME (Spectroscopy Made Easy), designed to perform an analysis of stellar spectra using spectral fitting techniques, was updated due to adding new functions (isotopic and hyperfine splittins) in VALD and including grids…
The calculation of (co)irreducible representations of energy bands at high-symmetry points (HSPs) is essential for high-throughput research on topological materials based on symmetry-indicators or topological quantum chemistry. However,…
We describe Rabacus, a Python package for calculating the transfer of hydrogen ionizing radiation in simplified geometries relevant to astronomy and cosmology. We present example solutions for three specific cases: 1) a semi-infinite slab…
The LHC crystal-based collimation system is mainly addressed. A CRYSTAL simulation code for particle tracking in crystals is introduced. Its essence consists in both adequate and fast sampling of proton trajectories in crystals which is…
We present new results on FeynOnium, an ongoing project to develop a general purpose software toolkit for semi-automatic symbolic calculations in nonrelativistic Effective Field Theories (EFTs). Building upon FeynCalc, an existing…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
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…
We discuss the possibility of using pair-equations for the construction of the effective Hamiltonian $H_{\rm eff}$ for valence electrons of an atom. The low-energy part of atomic spectrum is found by solving the eigenvalue problem for…
Integrated information theory provides a mathematical framework to fully characterize the cause-effect structure of a physical system. Here, we introduce PyPhi, a Python software package that implements this framework for causal analysis…
NIFTy, "Numerical Information Field Theory", is a software framework designed to ease the development and implementation of field inference algorithms. Field equations are formulated independently of the underlying spatial geometry allowing…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
To get an insight into a new type of quantum critical phenomena recently discovered in the quasicrystal Yb$_{15}$Al$_{34}$Au$_{51}$ and approximant crystal (AC) Yb$_{14}$Al$_{35}$Au$_{51}$ under pressure, we discuss the property of the…
We introduce SeismoStats, a Python package that enables essential statistical seismology analyses, with a focus on well-established methods. The package provides user-friendly tools to download and manipulate earthquake catalogs, but also…
Electron Emission Channeling (EC) is a powerful technique for the investigation of the lattice location of radioactive isotopes implanted into single crystals. After implantation the isotopes occupy certain lattice locations in the crystal,…
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…
SfePy (Simple finite elements in Python) is a software for solving various kinds of problems described by partial differential equations in one, two or three spatial dimensions by the finite element method. Its source code is mostly (85\%)…
PyEOC is an open-source Python code for determining electro-optic (EO) coefficients of thin-film materials from the static and dynamic reflectivity measurements. It uses the experimental results, the transfer-matrix method and implements a…