Related papers: Benchmarking magnetizabilities with recent density…
In a recent study [J. Chem. Theory Comput. 2021, 17, 1457-1468], some of us examined the accuracy of magnetizabilities calculated with density functionals representing the local density approximation (LDA), generalized gradient…
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional…
A Neural-Networks-based approach is proposed to construct a new type of exchange-correlation functional for density functional theory. It is applied to improve B3LYP functional by taking into account of high-order contributions to the…
A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
Magnetic properties of metals are investigated through electronic structure calculations based on the recently-proposed magnetic-field-containing relativistic tight-binding approximation (MFRTB) method [Phys. Rev. B \textbf{91}, 075122…
Magnetic helicity has the remarkable property of being a conserved quantity of ideal magnetohydrodynamics (MHD). Therefore, it could be used as an effective tracer of the magnetic field evolution of magnetized plasmas. Theoretical…
Dust polarization orientations in molecular clouds often tend to be close to tangential to the Stokes $I$ dust continuum emission contours. The magnetic field and the emission gradient orientations, therefore, show some correlation. A…
The design of electromagnetic coils may require evaluation of several quantities that are challenging to compute numerically. These quantities include Lorentz forces, which may be a limiting factor due to stresses; the internal magnetic…
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an…
Predicting magnetism originating from 2$p$ orbitals is a delicate problem, which depends on the subtle interplay between covalency and Hund's coupling. Calculations based on density functional theory and the local spin density approximation…
A simple model for simulating the current dynamics and the magnetic properties of superconductors is presented. Short simulation times are achieved by solving the differential form of Maxwell's equations inside the sample, whereas…
We have performed collinear and non collinear calculations on neutral Bi4Mn, and collinear ones on ionized Bi4Mn with charges +1 and -1 to find out why theoretical calculations will not predict the magnetic state found in the experiment. We…
A permanent magnet assembly in which the flux density can be altered by a mechanical operation is often significantly smaller than comparable electromagnets and also requires no electrical power to operate. In this paper five permanent…
The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…
In this paper density functionals for Coulomb systems subjected to electric and magnetic fields are developed. The density functionals depend on the particle density, $\rho$, and paramagnetic current density, $j^p$. This approach is…
We present a study of ground state energies and densities of quantum dots in a magnetic field, which takes into account correlation effects through the Current-density functional theory (CDFT). The method is first tested against exact…
Magnetic fields play a fundamental role in protostellar collapse and disk formation, yet direct measurements of magnetic field strength in deeply embedded protostellar envelopes remain difficult. We present a new method to estimate both the…
This is the last of three papers describing an `absolute' calibration of the GONG magnetograph using and end-to-end simulation of its measurement process. The simulation begins with a MURaM 3D MHD datacube and ends with a `synthetic…