Related papers: Self-interaction correction schemes for non-collin…
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 consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
This is a comprehensive review of the strong-interaction limit of density functional theory. It covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact Hohenberg-Kohn DFT, basic aspects of SCE physics…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
Chirally Induced Spin Selectivity (CISS) is a transport phenomenon observed in both linear and non-linear regimes, where the spin-orbit coupling (SOC) acts as the key driver and electron tunneling serves as the dominant mechanism for charge…
We investigate the far-from-equilibrium nature of magnetic anisotropy and exchange interactions between molecular magnets embedded in a tunnel junction. By mapping to an effective spin model, these magnetic interactions can be divided into…
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…
Quantum electrodynamic fields possess fluctuations corresponding to transient particle/antiparticle dipoles, which can be characterized by a non-vanishing polarizability density. Here, we extend a recently proposed quantum scaling law to…
A spin Hamiltonian, which characterizes interatomic interactions between spin moments, is highly valuable in predicting and comprehending the magnetic properties of materials. A deeper understanding of the microscopic origin of magnetic…
We employ density functional theory to study in detail the crystallization of super-paramagnetic particles in two dimensions under the influence of an external magnetic field that lies perpendicular to the confining plane. The field induces…
The Chirality-Induced Spin Selectivity (CISS) effect describes the ability of chiral molecules and crystals to transmit spin-polarized currents, a phenomenon first identified in 1999. Although this effect holds great promise for a broad…
Motivated by recent experimental work on magnetic properties of Si-MOSFETs, we report a calculation of magnetisation and susceptibility of electrons in an inversion layer, taking into account the co-ordinate dependence of electron wave…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
In collinear magnets lacking inversion symmetry application of electric currents induces torques on the magnetization and conversely magnetization dynamics induces electric currents. The two effects, which both rely on spin-orbit…
We apply our recently developed resonance perturbation theory to describe the dynamics of magnetization in paramagnetic spin systems interacting simultaneously with local and collective bosonic environments. We derive explicit expressions…
We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT). The pSI leads to delocalization error in the…
We present tight-binding calculations of the spin torque in non-collinear magnetic tunnel junctions based on the non-equilibrium Green functions approach. We have calculated the spin torque via the effective local magnetic moment approach…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
Altermagnets host an array of magnetic multipoles, which are often visualized and studied in the reciprocal space. In the real space, the relative phase of the multipoles of the spin-density around atoms determines whether a system is an…
To study the effect of spin-orbit coupling (SOC) on spin-transfer torque in magnetic materials, we have implemented two theoretical formalisms that can accommodate SOC. Using the "charge-pumping" formalism, we find two contributions to the…