Related papers: Benchmarking density functional approximations for…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
A general calculation for the distribution of non-uniform demagnetization fields in paramagnetic bulk solids is described and the fields for various sample geometries are calculated. Cones, ellipsoids, paraboloids and hyperboloids with…
Nonlinear second-harmonic magnetic response (M2) was used to characterize an aqueous colloidal solution of dextran-coated magnetite (Fe3O4) nanoparticles. Data analysis with the formalism based on Gilbert-Landau-Lifshitz equation for…
Magnetic composite materials i.e. elastomers, polymer gels, or polymer solutions with embedded magnetic nanoparticles are useful for many technical and bio-medical applications. However, the microscopic details of the coupling mechanisms…
Investigations of molecular magnets are driven both by prospective applications in future storage technology or quantum computing as well as by fundamental questions. Nowadays numerical simulation techniques and computer capabilities make…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
To make certain quantitative interpretations of spectra from NMR experiments carried out on heterogeneous samples, such as cells and tissues, we must be able to estimate the magnetic and electric fields experienced by the resonant nuclei of…
The formation of nanoscale domains (NDs) in correlated liquids and the emerging collective magnetic properties have been suggested as key mechanisms governing ion transport under external magnetic fields (eMFs). However, the molecular-level…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
In this article, we put forward a new approach to electrodynamics of materials. Based on the identification of induced electromagnetic fields as the microscopic counterparts of polarization and magnetization, we systematically employ the…
This article discusses electromagnetic properties of volumetric metamaterial samples with essentially discrete structure, that is, assembled as a periodic array of electromagnetic resonators. We develop an efficient numerical procedure for…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We study one dimensional models of diatomic molecules where both the electrons and nuclei are treated as quantum particles, going beyond the usual Born-Oppenheimer approximation. The continuous system is approximated by a grid which…
For more than a century, electricity and magnetism have been believed to always exhibit inextricable link due to the symmetry in electromagnetism. At the interface, polar groups that have polar charges, are indispensable to be considered,…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
We theoretically investigate the magnetic properties and nonequilibrium dynamics of two interacting ultracold polar and paramagnetic molecules in a one-dimensional harmonic trap in external electric and magnetic fields. The molecules…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
Molecular nanomagnets are zero-dimensional spin systems, that exhibit quantum mechanical behavior at low temperatures. Exploiting quantum-information theoretic measures, we quantify here the size of linear superpositions that can be…