Related papers: Minimum Magnetizability Principle
In spin-density-functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well…
Phenomenological orbital-polarization (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing…
Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…
For the first time, new important features of the fluctuation electromagnetic interaction between a small conducting particle and a smooth surface of polarizable medium (both dielectric and metallic) are worked out. The particle is…
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
Using a quantum generalization of the Onsager principle of microscopic reversibility, the magnetization of a system in a non-equilibrium steady state quantum dot is formulated as a response of the interaction energy to an external field.…
A feature of the "modern theory" is that electric polarization is not well-defined in a metallic ground state. A different approach invokes the general existence of a complete set of exponentially localized Wannier functions, with respect…
The magnetization in a magnetic microdot made from soft magnetic materials can have a vortex-like ground state structure resulting from competition between the exchange and dipolar interactions. Normal mode magnon frequencies for such dots…
We study the behavior of the magnetization and the magnetic susceptibility of molecular magnets with complex bridging structure. Our computations are based on a post-Hartree-Fock method accounting for the intricate network of interatomic…
In this paper we consider the {\it Density Functional Theory} (DFT) framework, where a functional of the form $$F_\eps(\rho)=\eps T(\rho)+bC(\rho)-U(\rho)$$ has to be minimized in the class of non-negative measures $\rho$ which have a…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
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 fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
In the framework of density functional theory a new formulation of electronegativity that recovers the Mulliken definition is proposed and its reliability is checked by computing electronegativity values for a large number of elements. It…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Within the simplest model of metals, namely a gas of electrons with Coulomb interactions, in the presence of a uniform background of positive charge to enforce electric neutrality of the system, we have derived a mechanism, by which the…
We numerically study the magnetization of small metallic clusters. The magnetic susceptibility is enhanced for lower electronic densities due to the stronger influence of electron-electron interactions. The magnetic susceptibility…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
A key to building functional devices on the basis of single molecule magnets in the framework of molecular electronics is the ability to deposit and study these molecules on a surface, because the structural, electronic and magnetic…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…