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

We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…

The phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic…

The $\Delta$-Self-Consistent-Field ($\Delta$SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for light elements up to chlorine, but relatively…

Crystalline interfaces are of highly importance in many practical applications. To conduct effective simulation and analysis for coincident site lattice (CSL) interfaces, effective programmes are of high demand in building their CSL…

We use the PyNeb 1.1.16 Python package to evaluate the atomic datasets available for the spectral modeling of [Fe II] and [Fe III], which list level energies, A-values, and effective collision strengths. Most datasets are reconstructed from…

The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…

The $4f-5d$ transition rates for rare-earth ions in crystals can be calculated with an effective transition operator acting between model $4f^N$ and $4f^{N-1}5d$ states calculated with effective Hamiltonian, such as semi-empirical crystal…

The Linac Coherent Light Source (LCLS) is an X- ray free electron laser (XFEL) facility enabling the study of the structure and dynamics of single macromolecules. A major upgrade will bring the repetition rate of the X-ray source from 120…

This paper reports the development of a Python Non-Uniform Fast Fourier Transform (PyNUFFT) package, which accelerates non-Cartesian image reconstruction on heterogeneous platforms. Scientific computing with Python encompasses a mature and…

Measurement of the Time-of-Flight (TOF) of the 511 keV gammas brings an important reduction of statistical noise in the PET image, with higher precision time measurements producing clearer images. Scintillating crystals are used to convert…

We present an effective ab initio method to calculate the crystal field coefficients of an erbium (Er3+) ion experiencing different local site symmetries in several wide-band-gap oxides, and then evaluate crystal field splittings of these…

In this article we present some particularly important issues regarding the CeCo$_{1-x}$Fe$_{x}$Ge$_{3}$ alloys. Firstly, the electrical resistivity below 2 K, down to 500 mK is studied to confirm the non-Fermi-liquid behavior around the…

Central quantities in spectroscopy and magnetism of transition ions in crystals are crystal field parameters (CFPs). Nature self-imposed limits on orthorhombic and lower symmetry CFPs, and existence of intrinsically incomparable CFP sets…

In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…

Rare-earth spin ensembles are a promising platform for microwave quantum memory applications due to their hyperfine transitions, which can exhibit exceptionally long coherence times when using an operation point with zero first-order Zeeman…

With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…

We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the Phase Field Crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis…

Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor - a general Python code towards the calculation of the structure factor in the tunneling ionization rate of common…

We have calculated the band-$f$ hybridizations for Ce$_x$La$_{1-x}$M$_3$ compounds ($x=1$ and $x\rightarrow 0$; M=Pb, In, Sn, Pd) within the local density approximation and fed this into a non-crossing approximation for the Anderson…

The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…