Related papers: Spin-dependent interactions in orbital-density-dep…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
We present a new model for the study of spin-orbit coupling in interacting quasi-one-dimensional systems and solve it exactly to find the spectral properties of such systems. We show that the combination of spin-orbit coupling and…
Spin-orbit coupling in solids describes an interaction between an electron's spin, an internal quantum-mechanical degree of freedom, with its linear momentum, an external property. Spin-orbit interaction, due to its relativistic nature, is…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…
We review recent theoretical developments about the role of spins, electron-electron interactions, and spin-orbit coupling in metal nanoparticles and semiconductor quantum dots. For a closed system, in the absence of spin-orbit coupling or…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold.…
The response of semiconductor materials to external magnetic fields is a reliable approach to probe intrinsic electronic and spin-dependent properties. In this study, we investigate the common Zeeman splitting features of novel wurtzite…
We explore the correlations and entanglements of exact-diagonalized few-electron wave functions in a quantum dot in magnetic fields without the Zeeman splitting. With the increase of the field, the lowest states with different spins…
The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires complex electronic-structure formulations that fall outside the…
The spin-orbit interaction can cause a nonvanishing density of states (DOS) within the minority-spin band gap of half-metals around the Fermi level. We examine the magnitude of the effect in Heusler alloys, zinc-blende half metals and…
Spin-orbit coupling of electrons with the crystal lattice plays a crucial role in materials without inversion symmetry, lifting spin degeneracy of the Bloch states and endowing the resulting nondegenerate bands with complex spin textures…
In this review, we trace the evolution of the quantum spin-wave theory treating non-collinear spin configurations. Non-collinear spin configurations are consequences of the frustration created by competing interactions. They include simple…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We investigate the effect of strong interactions on the spectral properties of quantum wires with strong Rashba spin-orbit interaction in a magnetic field, using a combination of Matrix Product State and bosonization techniques. Quantum…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…