相关论文: PyCrystalField: Software for Calculation, Analysis…
In this paper, we introduce Pysimfrac, a open-source python library for generating 3-D synthetic fracture realizations, integrating with fluid simulators, and performing analysis. Pysimfrac allows the user to specify one of three fracture…
A Python program has been developed which fits a published detector-response model to SiPM charge spectra to characterise SiPMs. Spectra for SiPMs illuminated by low intensity pulsed light with Poisson-distributed number of photons and a…
This article presents an open-source Python package for simulating micro-thermoelectric generators, based on the work by D. Beretta et al. (Sustainable Energy Fuels, 2017). Featuring a user-friendly graphical user interface and robust…
Atmospheric studies of exoplanets and brown dwarfs are a cutting-edge and rapidly evolving area of astrophysics research. Calculating models of exoplanet or brown dwarf spectra requires knowledge of the wavelength-dependent absorption of…
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, \DeltaT, is…
We present a novel Python tool for the analysis of Geant4 simulations that enhances our understanding of coherent phenomena occurring during the interaction of charged particles with crystal planes. This tool compares the total energy of…
The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely…
In this document, we briefly review the two-electron integral algorithms based on the range-separated algorithms and Fourier transform integral algorithms that are implement ed in the PySCF package. For each integral algorithm, we estimate…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
bayesian_pyhf is a Python package that allows for the parallel Bayesian and frequentist evaluation of multi-channel binned statistical models. The Python library pyhf is used to build such models according to the HistFactory framework and…
In this paper we analyze and implement a second-order-in-time numerical scheme for the three-dimensional phase field crystal (PFC) equation. The numerical scheme was proposed in [46], with the unique solvability and unconditional energy…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
Based on self-consistent field (SCF) atomic mean-field (amf) quantities, we present two simple, yet computationally efficient and numerically accurate matrix-algebraic approaches to correct both scalar-relativistic \textit{and} spin-orbit…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
There are numerous approaches to building analysis applications across the high-energy physics community. Among them are Python-based, or at least Python-driven, analysis workflows. We aim to ease the adoption of a Python-based analysis…
The anticipated use of more than one thousand lead fluoride (PbF2) crystals as a fast and compact Cherenkov calorimeter material in a parity violation experiment at MAMI stimulated the investigation of the light yield (L.Y.) of these…
We present PyXtal FF, a package based on Python programming language, for developing machine learning potentials (MLPs). The aim of PyXtal FF is to promote the application of atomistic simulations by providing several choices of structural…
Scanning transmission electron microscopy (STEM) allows for imaging, diffraction, and spectroscopy of materials on length scales ranging from microns to atoms. By using a high-speed, direct electron detector, it is now possible to record a…
Spectropolarimetry, the observation of polarization and intensity as a function of wavelength, is a powerful tool in stellar astrophysics. It is particularly useful for characterizing stars and circumstellar material, and for tracing the…
We present a new software package designed to reduce the computational burden of hadron collider measurements in Parton Distribution Function (PDF) fits. The APFELgrid package converts interpolated weight tables provided by APPLgrid files…