The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials

In X-ray constrained wavefunction (XCW) fitting, external information, such as electron correlation and polarization, is included into a single-determinantal isolated-molecule wavefunction. In a first step, we show that the extraction of these two physical effects by XCW fitting is complete and accurate by comparing to theoretical reference calculations. In a second step, we show that fitting to data from single-crystal x-ray diffraction measurements provides the same results qualitatively and how the physical effects can be separated, although always inherently convolved in the experiment. We further demonstrate that exchange-correlation potentials are systematically affected by XCW fitting in a physically meaningful way, which could be exploited for method development in quantum chemistry, subject to some remaining challenges that we also outline

Effect of the sign of anisotropy constants on the properties of the system of interacting ferromagnetic nanoparticles

We use the Monte Carlo simulation method to investigate the influence of the signs of magnetocrystalline anisotropy constants and the magnetic dipole-dipole interactions on the zero field cooled-field cooled magnetization experiments and hysteresis curves of a system of magnetic nanoparticles. Positive first cubic anisotropy constant K₁ results in larger blocking temperatures and larger coercive fields of a system, while the second anisotropy constant K₂ is practically of negligible importance for the phenomena investigated. Magnetic dipole-dipole interactions are important only in the most dense systems of particles and their effects practically disappear for systems where the distance between the closest particles exceeds three particle diameters