Related papers: Many-body models for molecular nanomagnets
In this work we explore the performance of a recently derived many-body effective energy theory for the calculation of photoemission spectra in the regime of strong electron correlation. We apply the theory to paramagnetic MnO, FeO, CoO,…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
In this letter, we apply the mixed-bond spin-1 Ising model to the study of the magnetic properties of Fe-Mn alloys in the $\alpha$ phase by employing the effective field theory (EFT). Here, we suggest a new approach to the ferromagnetic…
Using micromagnetic simulations, we have modelled the formation of imprinted merons and anti-merons in cobalt overlayers of different thickness (1-8 nm), stabilised by interfacial exchange with antiferromagnetic vortices in $\alpha$-Fe2O3.…
We study the dynamics of molecular nanomagnets through a fully quantum mechanical model describing high-spin and high-anisotropy magnetic molecules subjected to a time-dependent magnetic field along the quantization axis, which continuously…
Magnetic nanoparticles (MNPs) play an important role in biomedical applications including imaging modalities such as MRI and magnetic particle imaging (MPI). The latter one exploits the non-linear magnetization response of a large ensemble…
We develop a high-throughput computational scheme based on cluster multipole theory to identify new functional antiferromagnets. This approach is applied to 228 magnetic compounds listed in the AtomWork-Adv database, known for their…
The binding energies and matter distributions for the 3- body systems like $\phi$- meson + 2N, 2$\phi$ + N and 4- body system like $\phi$+3n are calculated. For the 3- particle systems two- dimensional Faddeev equations in the differential…
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…
We study the magnetic properties of the adatom systems on a semiconductor surface Si(111):\{C,Si,Sn,Pb\} - ($\sqrt{3} \times \sqrt{3}$). On the basis of all-electron density functional theory calculations we construct effective low-energy…
The control of the interaction between several quantum emitters using nanophotonic structures holds great promise for quantum technology applications. However, the theoretical description of such processes for complex nanostructures is a…
One-neutron halo nuclei, composed by a weakly-bound particle coupled to a core nucleus, are studied within a particle-plus-core model. A semi-microscopic method to generate the two-body Hamiltonian of such a system, including core…
The ferromagnetic nano-structures are recently of great interest for modern investigations. A comparison of the experimental data and theoretical results shows that the use of the standard molecular field approximation is insufficient for…
Single molecule magnets straddle the classical and quantum mechanical worlds, displaying many fascinating phenomena. They may have important technological applications in information storage and quantum computation. We review the physical…
Recent theory has indicated how to emulate tunable models of quantum magnetism with ultracold polar molecules. Here we show that present molecule optical lattice experiments can accomplish three crucial goals for quantum emulation, despite…
The control of the magnetization inversion dynamics is one of the main challenges driving the design of new nanostructured magnetic materials for magnetoelectronic applications. Nanoparticles with onion-like architecture offer a unique…
Both the no-core shell model and the effective interaction hyperspherical harmonic approaches are applied to the calculation of different response functions to external electromagnetic probes, using the Lorentz integral transform method.…
In this article, we describe a recursive method to construct a subset of relevant Slater-determinants for the use in many-body diagonalization schemes that will be employed in our forthcoming papers on the simulation of excited many-body…
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Three different charge distribution models using simple…
We demonstrate the existence of multiple converging sequences in the ab initio no-core shell model. By examining the underlying theory of effective operators, we expose the physical foundations for the alternative pathways to convergence.…