Related papers: The spin angular gradient approximation in the den…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Spin correlations in an interacting electron liquid are studied in the high-frequency limit and in both two and three dimensions. The third-moment sum rule is evaluated and used to derive exact limiting forms (at both long- and…
The transport properties of interacting electrons for which the spin degree of freedom is taken into account are numerically studied for small two dimensional diffusive clusters. On-site electron-electron interactions tend to delocalize the…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…
We calculate the exact Kohn-Sham (KS) scalar and vector potentials that reproduce, within current-density functional theory, the steady-state density and current density corresponding to an electron quasiparticle added to the ground state…
We examine a modified drift-diffusion formalism to describe spin transport near an ultrathin magnet whose thickness is similar to or less than the spin dephasing length. Most of the previous theories on spin torque assume the transverse…
This paper studies DFT models for homogeneous 2D materials in 3D space, under a constant perpendicular magnetic field. We show how to reduce the three--dimensional energy functional to a one--dimensional one, similarly as in our previous…
In a magnetic field two-dimensional (2d) electron systems host, with quenched kinetic energy, a variety of many-body correlation phenomena, such as interaction-driven new states and associated collective excitations over them. In a magnetic…
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic…
We investigate coherent transport through open lateral quantum dots using recursive Green's function technique, incorporating exchange-correlation effects within local spin-density approximation (LSDA). At low electron densities the current…
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal functional of the density, through a local hybrid functional.…
We review some recent results beyond the now established theory of magnetization switching of a nanoparticle within the single-spin approximation. The first extension is that of the Stoner-Wohlfarth model for magnetization static switching…
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
The introduction and control of ferromagnetism in graphene opens up a range of new directions for fundamental and applied studies. Several approaches have been pursued so far, such as introduction of defects, functionalization with adatoms,…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…