Related papers: Electron localization function for non-collinear s…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
Motivated by recent advances in the realization of Truchet-tiling structures in molecular networks and metal-organic frameworks, we investigate the wave localization issue in this kind of structure. We introduce an electron model based on…
Electrostatic interactions in solvents play a major role in biophysical systems. There is a consensus in the literature that the dielectric response of aqueous solutions is nonlocal: polarization depends on the electric field not only at a…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We study electron localization in disordered quantum systems, focusing on both individual eigenstates and thermal states. We employ complex polarization as a numerical indicator to characterize the system's localization length. Furthermore,…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
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…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
Scattering of electrons by localized spins is the ultimate process enabling electrical detection and control of the magnetic state of a spin-doped material. At the molecular scale, this scattering is mediated by the electronic orbitals…
The effects of dynamic localization in a solid-state system -- a quantum dot -- are considered. The theory of weak dynamic localization is developed for non-interacting electrons in a closed quantum dot under arbitrary time-dependent…
The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For…
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly…
Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…
The aims of this letter are three-fold: First is to show that nonlinear generalizations of electrodynamics support various types of knotted solutions in vacuum. The solutions are universal in the sense that they do not depend on the…
Using a finite-size scaling method, we calculate the localization properties of a disordered two-dimensional electron system in the presence of a random magnetic field. Below a critical energy $E_c$ all states are localized and the…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
We study theoretically the spin dynamics of the ferric wheel, an antiferromagnetic molecular ring. For a single nuclear or impurity spin coupled to one of the electron spins of the ring, we calculate nuclear and electronic spin correlation…
We present an ab initio method for eletcronic structure calculations, which accounts for the interaction of electrons and magnons in ferromagnets. While it is based on a many body perturbation theory we approximate numerically complex…
We present a simple atomistic model for the description of noncollinear coupling in magnetic multilayers with hybrid spacer layers made of Ru alloyed to ferromagnetic atoms such as Fe. In contrast to previous analytical and micromagnetic…
Time-dependent density functional theory is implemented in an all electron solid-state code for the case of fully non-collinear spins. We use this to study laser induced demagnetization in Fe, Co and Ni. It is shown that this…