相关论文: PyCrystalField: Software for Calculation, Analysis…

We report on a Python-toolbox for unbiased statistical analysis of fluorescence intermittency properties of single emitters. Intermittency, i.e., step-wise temporal variations in the instantaneous emission intensity and fluorescence decay…

We test the performance of the Polarizable Embedding Variational Quantum Eigensolver Self-Consistent-Field (PE-VQE-SCF) model for computing electric field gradients with comparisons to conventional complete active space…

This paper presents a two-step Bayesian framework for the estimation of the intrinsic single crystal elastic stiffness parameters from the measurements of spherical indentation stress-strain responses in multiple individual grains of a…

The crystal field parameters of 13 trivalent lanthanide ions substituted for La in LaF$_3$ were calculated using the combination of the band structure and Wannier function calculations. Performing an atomic exact diagonalization with thus…

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…

We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…

I present an application of a convolutional neural network (CNN) to separate muons and pions in the Belle II electromagnetic calorimeter (ECL). The ECL is designed to measure the energy deposited by charged and neutral particles. It also…

The pyFAI package has been designed to reduce X-ray diffraction images into powder diffraction curves to be further processed by scientists. This contribution describes how to convert an image into a radial profile using the Numpy package,…

A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…

Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian type orbitals, and the…

CDFCI is a shared-memory parallel numerical program for computing low-lying eigenpairs of large-scale, non-relativistic fermionic Hamiltonians. The software is designed to handle a broad class of many-body quantum models, including both ab…

An instrument and software algorithm is described for the purpose of characterization of large single crystals at the Alignment Facility (ALF) of the ISIS spallation neutron source. We describe a method for both characterizing the quality…

A method for beyond-mean-field calculations based on an energy density functional is described. The main idea is to map the energy surface for the nuclear quadrupole deformation, obtained from an energy density functional at the mean-field…

We present CAFA-evaluator, a powerful Python program designed to evaluate the performance of prediction methods on targets with hierarchical concept dependencies. It generalizes multi-label evaluation to modern ontologies where the…

We developed the pycraf Python package, which provides functions and procedures for various tasks related to spectrum-management compatibility studies. This includes an implementation of ITU-R Rec. P.452, which allows to calculate the path…

The ability to sensitively detect charges under ambient conditions would be a fascinating new tool benefitting a wide range of researchers across disciplines. However, most current techniques are limited to low-temperature methods like…

This study investigates the scintillation properties of polycrystalline diamond for particle detection applications, particularly in neutron and alpha radiation environments. Polycrystalline diamonds provide a cost-effective alternative to…

Coupled cluster methods are widely regarded as the gold standard of computational quantum chemistry as they are perceived to offer the best compromise between computational cost and a high-accuracy resolution of the ground state eigenvalue…

Erbium ions in crystals show considerable promise for the technologies that will form the backbone of future networked quantum information technology. Despite advances in leveraging erbium's fibre-compatible infrared transition for…

We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…