Related papers: Self-interaction correction schemes for non-collin…
It is demonstrated that the magnetic interactions can be drastically different for nano-sized systems compared to those of bulk or surfaces. Using a real-space formalism we have developed a method to calculate non-collinear magnetization…
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…
A new microscopic mechanism of the magneto-electric (ME) effect based on the spin supercurrent is theoretically presented for non-collinear magnets. The close analogy between the superconductors (charge current) and magnets (spin current)…
The physical origin of the so-called chirality-induced spin selectivity (CISS) effect has puzzled experimental and theoretical researchers over the past few years. Early experiments were interpreted in terms of unconventional spin-orbit…
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case,…
Machine learning (ML) has recently gained attention as a means to develop more accurate exchange-correlation (XC) functionals for density functional theory, but functionals developed thus far need to be improved on several metrics,…
Spin spirals form inside the magnetic layers of antiferromagnetic and noncollinearly-coupled magnetic multilayers in the presence of an external magnetic field. This spin structure can be modeled to extract the direct exchange stiffness of…
In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In particular local and semi-local functionals tend to…
We numerically investigate the Spin Density Functional theory for superconductors (SpinSCDFT) and the approximated exchange-correlation functional, derived and presented in the preceding paper I. As a test system we employ a free electron…
We consider the extended Hubbard model and introduce a corresponding Heisenberg-like problem written in terms of spin operators. The derived formalism is reminiscent of Anderson's idea of the effective exchange interaction and takes into…
We investigate the mechanism behind the breakdown of the compensation of large magnetic moments leading to weak ferromagnetism. For this we use first-principles calculations within density functional theory and we focus on the weak…
The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-L\"{o}wdin-orbital…
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
The Perdew-Zunger (PZ) method provides a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier…
Aging in a two-dimensional Ising spin model with both ferromagnetic exchange and antiferromagnetic dipolar interactions is established and investigated via Monte Carlo simulations. The behaviour of the autocorrelation function $C(t,t_w)$ is…
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B, {\bf 23}, 5048 (1981)] self-interaction-correction…
We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the…
We have developed an ensemble density functional theory which includes spin degrees of freedom for nonuniform quantum Hall systems. We have applied this theory using a local-spin-density approximation to study the edge reconstruction of…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…