Related papers: Source-free exchange-correlation magnetic fields i…
Standard approximations for the exchange-correlation functional have been found to give big errors for the linearity condition of fractional charges, leading to delocalization error, and the constancy condition of fractional spins, leading…
Density functional approximations to the exchange-correlation energy of Kohn-Sham theory, such as the local density approximation and generalized gradient approximations, lack the well-known integer discontinuity, a feature that is critical…
In this work we establish a density-functional reformulation of coupled matter-photon problems subject to general external electromagnetic fields and charge currents. We first show that for static minimally-coupled matter-photon systems an…
It is known that the separation of electrons into spinons and chargons, the spin-charge separation, plays a decisive role when describing strongly correlated density distributions in one dimension. In this manuscript, we extend the…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
The frequency-dependent exchange-correlation potential, which appears in the usual Kohn-Sham formulation of a time-dependent linear response problem, is a strongly nonlocal functional of the density, so that a consistent local density…
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero…
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…
The nature of the explicit dependence on the particle number N and on the spin number N_s of the Lieb definition for the energy density functional is examined both in spin-free and in spin-polarized density functional theory. First, it is…
We identify the key property that the exchange-correlation (XC) kernel of time-dependent density functional theory must have in order to describe long-range charge-transfer excitations. We show that the discontinuity of the XC potential as…
The spin polarization (P) of high-density InSb two-dimensional electron systems (2DESs) has been measured using both parallel and tilted magnetic fields. P is found to exhibit a superlinear increase with the total field B. This P-B…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
The interconversion between charge and spin degrees of freedom is of both fundamental and technological relevance in spintronics. While a non-equilibrium spin density and a charge current are related by the well known Rashba-Edelstein…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to…
Classical equations of motion that are first-order in time and conserve energy can only be quantized after their variables have been transformed to canonical ones, i.e., variables in which the energy is the system's Hamiltonian. The…
The mutual dependence of spin-dependent conduction and magnetization dynamics of ferromagnets provides the key mechanisms in various spin-dependent phenomena. We compute the response of the conduction electron spins to a spatial and time…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…