Related papers: SIMPRE: Installation and User Manual
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…
The available software to study the spectroscopic characteristics of atoms, ions, and molecules runs on a server, e.g., the general-purpose atomic structure package (GRASP) and R-matrix method. A Python program has been developed to compute…
Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu$^{3+}$…
Rare-earth ion doped crystals are promising systems for quantum communication and quantum information processing. In particular, paramagnetic rare-earth centres can be utilized to realize quantum coherent interfaces simultaneously for…
We infer that soft-x-ray absorption spectroscopy is a versatile method for the determination of the crystal-field ground state symmetry of rare earth Heavy Fermion systems, complementing neutron scattering. Using realistic and universal…
It has been possible, using GAMMASPHERE plus Microball,to extract differential lifetime measurements free from common systematic errors for over 15 different nuclei (various isotopes of Ce, Pr, Nd, Pm, and Sm) at high spin within a single…
A scheme to calculate the electronic structure of systems having a spiral magnetic structure is presented. The approach is based on the KKR (Korringa-Kohn-Rostoker) Green's function formalism which allows in combination with CPA (Coherent…
We present the Fortran code SIMLA, which is designed for the study of charged particle dynamics in laser and other background fields. This can be done classically via the Landau-Lifshitz equation, or alternatively, via the simulation of…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
We investigate the ground state of a uniaxial ferromagnetic plate with perpendicular easy axis and subject to an applied magnetic field normal to the plate. Our interest is the asymptotic behavior of the energy in macroscopically large…
Dynamic properties of NiFe thin films on PMN-PT piezoelectric substrate are investigated using the spin-diode method. Ferromagnetic resonance (FMR) spectra of microstrips with varying width are measured as a function of magnetic field and…
We have built an integrated computational platform for material properties at extreme conditions, ProME (Professional Materials at Extremes) v1.0, which enables integrated calculations for multicomponent alloys, covering high temperatures…
Rare-earth related electron spins in crystalline hosts are unique material systems, as they can potentially provide a direct interface between telecom band photons and long-lived spin quantum bits. Specifically, their optically accessible…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…
Single magnetic molecules may be the smallest functional magnets. An electric-field controllable spin state of magnetic molecules is of fundamental importance for applications while its realization remains challenging. To date the observed…
Few examples of the exploitation of molecular magnetic properties in molecular electronics are known to date. Here we propose the realization of Self assembled monolayers (SAM) of a particular stable organic radical. This radical is meant…
Electron spin resonance and magnetization data in magnetic fields up to 55 T of a novel multicenter paramagnetic molecular complex [L_2Ni_4(N_3)(O_2C Ada)_4](Cl O_4) are reported. In this compound, four Ni centers each having a spin S = 1…
Using trapped ions in an entangled state we propose detecting a magnetic dipole of a single atom at distance of a few $\mu$m. This requires a measurement of the magnetic field gradient at a level of about 10$^{-13}$ Tesla/$\mu$m. We discuss…