Related papers: Algorithm to compute the electric field gradient t…
A new method to calculate the electric field inside a spherical shell with surface charge in terms of solid angle is presented. The integral can be readily carried out without invoking special functions typically used for this classical…
In article the following tasks on computer modeling of electric fields are analyzed: 1) calculation of distribution of potential for the field created by two parallel plates and charged bodies in the non-uniform environment; 2) calculation…
We present a new approach to computing multiplets for core spectroscopies, whereby the crystal field is constructed explicitly from the positions and charges of surrounding atoms. The simplicity of the input allows the consideration of…
Magnetic gradiometers have wide practical and academic applications, and two important types of field gradient observables are the total field gradient and field gradient tensor. However, measurements of the field gradient tensor have not…
A high-accuracy solution of the diffraction problem has become necessary for the treatment of certain special questions of statistical physics. This article reports the creation of a computer program that serves as an instrumental method of…
An algorithm for calculating the spectral intensity of radiation due to the coherent addition of many particles with arbitrary trajectories is described. Direct numerical integration of the Lienard-Wiechert potentials, in the far-field, for…
We introduce diagrammatic differentiation for tensor calculus by generalising the dual number construction from rigs to monoidal categories. Applying this to ZX diagrams, we show how to calculate diagrammatically the gradient of a linear…
A simple method for constructing effective Hamiltonians for the 4fN and 4fN-15d energy levels of lanthanide ions in crystals from quantum-chemical calculations is presented. The method is demonstrated by deriving crystal-field and…
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…
Projective Norms are a class of tensor norms that map on the input and output spaces. These norms are useful for providing a measure of entanglement. Calculating the projective norms is an NP-hard problem, which creates challenges in…
In this work we present a simple code to calculate tightly focused vectorial light fields (propagating and evanescent) generated by input fields that have arbitrary amplitude, phase and polarization. The program considers results from…
Electric and magnetic fields of fractal distribution of charged particles are considered. The fractional integrals are used to describe fractal distribution. The fractional integrals are considered as approximations of integrals on…
We present the theory of analytical Hartree-Fock gradients for periodic systems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the…
A common factor across electromagnetic methodologies of brain stimulation is the optimization of essential dosimetry parameters, like amplitude, phase, and location of one or more transducers, which controls the stimulation strength and…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
We compute the electromagnetic field created by an ultrarelativistic charged particle in vacuum at distances comparable to the particle Compton wavelength. The wave function of the particle is governed by the Klein-Gordon equation, for a…
The crystal field theory as explained by Abragam and Bleaney in their landmark 1970 book on transition-ion electron paramagnetic resonance remains a cornerstone in the development of luminescence applications and molecular magnets based on…
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…