相关论文: PyCrystalField: Software for Calculation, Analysis…
We present a new software pipeline -- PyMorph -- for automated estimation of structural parameters of galaxies. Both parametric fits through a two dimensional bulge disk decomposition as well as structural parameter measurements like…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
We report on the development and application of a parametrized crystal-field model for both C$_{1}$ symmetry centers in trivalent erbium-doped Y$_{2}$SiO$_{5}$. High resolution Zeeman and temperature dependent absorption spectroscopy was…
A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and…
We use machine learning to classify rational two-dimensional conformal field theories. We first use the energy spectra of these minimal models to train a supervised learning algorithm. We find that the machine is able to correctly predict…
Determining the local symmetry of luminescent centers in crystals is critical for understanding and controlling their optical transitions, yet current methods are limited by stringent experimental requirements and ambiguous symmetry…
The Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of crystalline materials. This method has been successfully…
PetroFit is an open-source Python package, based on Astropy and Photutils, that can calculate Petrosian profiles and fit galaxy images. It offers end-to-end tools for making accurate photometric measurements, estimating morphological…
Current and upcoming cosmological experiments open a new era of precision cosmology, thus demanding accurate theoretical predictions for cosmological observables. Because of the complexity of the codes delivering such predictions, reaching…
This paper presents a Python software package, Ph3pyWF, providing a more convenient platform to realize high-throughput analysis of lattice thermal conductivity for ceramic materials. The interface of Ph3pyWF is friendly for users with…
Crystal electromagnetic calorimeters (ECALs) are essential for high-precision measurements of electrons and photons in particle physics experiments. However, the conventional design, in which long crystal bars point radially toward the…
Single molecule F\"orster resonance energy transfer (smFRET) is a powerful experimental technique for studying the properties of individual biological molecules in solution. However, as adoption of smFRET techniques becomes more widespread,…
This article presents a high-throughput computer program, called EasyDD, for batch processing, analyzing and visualizing of spectral data; particularly those related to the new generation of synchrotron detectors and X-ray powder…
We present a finite-element simulation tool for calculating light fields in 3D nano-optical devices. This allows to solve challenging problems on a standard personal computer. We present solutions to eigenvalue problems, like Bloch-type…
High-resolution Zeeman spectroscopy of electronic-nuclear hyperfine levels of ${^5\mathrm{I}_8}\rightarrow{^5\mathrm{I}_7}$ transitions in Ho$^{3+}$:Y$_2$SiO$_5$ is reported. Crystal-field parameters determined for the two $C_1$ symmetry…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to…
The electric field gradients (EFGs) at the (non-spherical) nucleus contribute to atomic and molecular hyperfine structure and govern Nuclear Quadrupole Resonance (NQR) and M\"ossbauer spectra. EFGs provide a highly sensitive probe of local…
The crystalline electric field (CEF) energy level scheme of the heavy fermion superconductor CeCoIn_5 has been determined by means of inelastic neutron scattering (INS). Peaks observed in the INS spectra at 8 meV and 27 meV with incident…
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package…