相关论文: SIMPRE: Installation and User Manual
Quantum information processing based on magnetic ions are considered potential candidates for applications because they can be modified and scaled up by a variety of chemical methods. For these systems to achieve individual spin…
A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
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…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
Aims. This paper introduces LRPayne, a novel algorithm designed for the efficient determination of stellar parameters and chemical abundances from low-resolution optical spectra, with a primary focus on data from large-scale galactic…
We present quantitative means for assessing the numerical accuracy of static magnetic field calculations in finite-element models. Our calculations use the three-dimensional Opera simulation software suite of Dassault Syst`emes. Our need to…
A whole series of expressions for four species of multipoles (electric, magnetic, magnetic toroidal, and electric toroidal) is provided as a complete basis set to describe arbitrary single-centered spinful electron systems. A compact…
High magnetic fields provide a direct route to probe the anisotropies that govern spin dynamics in layered magnets. Using the SU(3) bond operator framework for spin 1 systems, we derive analytic expressions for the magnon spectrum and the…
Monte Carlo simulation code has been developed and tested for studying the passage of charged particle beams and radiation through the crystalline matter at energies from tens of MeV up to hundreds of GeV. The developed Monte Carlo code…
Modern precision experiments trapping low-energy particles require detailed simulations of particle trajectories and spin precession to determine systematic measurement limitations and apparatus deficiencies. We developed PENTrack, a tool…
The calculation of magnetic anisotropy constants is performed beyond the point charge model for a continuous charge density distribution of screening conduction electrons. An important role of the non-uniform electron density, in…
Significant systematic errors in high-precision Penning trap mass spectrometry can result from electric and magnetic field imperfections. An experimental procedure to minimize these uncertainties is presented for the on-line Penning trap…
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…
We describe an experimental technique for associating the satellite lines in a rare earth optical spectrum caused by a defect with the rare earth ions in crystal sites around that defect. This method involves measuring the hyperfine…
Multiscale simulation is a key research tool for the quest for new permanent magnets. Starting with first principles methods, a sequence of simulation methods can be applied to calculate the maximum possible coercive field and expected…
A high-frequency (95 GHz) EPR study is reported on single crystals of the planar tetranuclear complex Fe4(OCH3)6(dpm)6 (where Hdpm = dipivaloylmethane), which has been previously shown to present typical single-molecule magnet behaviour.…
We have developed and implemented a new ab initio code, CERES (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties…
We present SIMPLE, a code developed to calculate optical properties of metallic and insulating extended systems using the optimal basis method originally proposed by E. L. Shirley in 1996. Two different approaches for the evaluation of the…