相关论文: PyCrystalField: Software for Calculation, Analysis…
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
Zeeman spectroscopy is used to demonstrate that phenomenological crystal-field parameters determined for the two $C_1$ point-group sites in Er$^{3+}$:Y$_2$SiO$_5$ may be transferred to other ions. The two crystallographic six- and…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
Core-level X-ray photoelectron spectroscopy (XPS) is a useful measurement technique for investigating the electronic states of a strongly correlated electron system. Usually, to extract physical information of a target object from a…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
Computationally efficient and accurate quantum mechanical approximations to solve the many-electron Schr\"odinger equation are at the heart of computational materials science. In that respect the coupled cluster hierarchy of methods plays a…
The work to be described falls into three parts: (1) The computer-controlled CW spectrometer was designed to supplement the Manchester pulsed microwave spectrometer in situations where rapid nuclear relaxation makes spin-echo spectroscopy…
Organic molecular crystals are ideally placed to become next-generation piezoelectric materials due to their diverse chemistries that can be used to engineer tailor-made solid-state assemblies. Using crystal engineering principles, and…
We present a method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT). The principal idea of the method is to calculate the crystal field potential of the yttrium…
The electronic transport properties of heavy-fermion systems were calculated based on a semiphenomenological approach to the lattice non-crossing approximation in the limit of infinite local correlations augmented by crystal-field effects.…
Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Non-centrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
An open source symbolic tool for vector fields analysis 'SymFields' is developed in Python. The SymFields module is constructed upon Python symbolic module sympy, which could only conduct scaler field analysis. With SymFields module, you…
Point-ion models have been extensively used to determine "hole numbers" at copper and oxygen sites in high-temperature superconducting cuprate compounds from measured nuclear quadrupole frequencies. The present study assesses the…
The physically correct parametrization of the energy levels of transition ions in crystals in terms of crystal-field (CF) Hamiltonians ${\cal H}_{\rm CF}=\sum_{k}\sum_{q}B_{kq}C_{q}^{(k)}$ has to be based on the CF parameters $B_{kq}$ that…
The Hofstadter model successfully describes the behavior of non-interacting quantum particles hopping on a lattice coupled to a gauge field, and hence is ubiquitous in many fields of research, including condensed matter, optical, and atomic…
Parametrized crystal-field analyses are presented for both the six and seven fold coordinated, C$_{1}$ symmetry Sm$^{3+}$ centers in Y$_{2}$SiO$_{5}$, based on extensive spectroscopic data spanning the infrared to optical regions. Laser…
An open source software package for modelling thermal neutron transport is presented. The code facilitates Monte Carlo-based transport simulations and focuses in the initial release on interactions in both mosaic single crystals as well as…