Related papers: Testing of two-dimensional local approximations in…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
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…
We have investigated the structure of double quantum dots vertically coupled at zero magnetic field within local spin-density functional theory. The dots are identical and have a finite width, and the whole system is axially symmetric. We…
The spin structure in a magnetic dot, which is an example of a quantum few-body system, is studied as a function of exchange coupling strength and dot size with in the semiclassical approximation on a discrete lattice. As the exchange…
Coordinate scaling of each spin density separately is considered in spin density functional theory. A virial theorem relates the spin-scaled correlation energy to the spin-scaled correlation potentials. An adiabatic connection formula…
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…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
We study the dynamics of entanglement for the XY-model, one-dimensional spin systems coupled through nearest neighbor exchange interaction and subject to an external time-dependent magnetic field. Using the two-site density matrix, we…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We study some functionals that describe the density of vortex lines in superconductors subject to an applied magnetic field, and in Bose-Einstein condensates subject to rotational forcing, in quite general domains in 3 dimensions. These…
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 accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, 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…
Since Spin Density Functional Theory was first proposed, but also recently, examples were constructed to show that a spin-potential may share its ground state with other spin-potentials. In fact, for collinear magnetic fields and systems…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
Modern extensions of density functional theory such as the density functional theory plus U and the density functional theory plus dynamical mean-field theory require choices, including selection of variable (charge vs spin density) for the…
We present a first-principles approach to describe magnetic and superconducting systems and the phenomena of competition between these electronic effects. We develop a density functional theory: SpinSCDFT, by extending the Hohenberg-Kohn…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…