Related papers: Self Interaction Corrected Density Functional Theo…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
A simple unified closed form derivation of the non-linearities of the Einstein, Yang-Mills and spinless (e.g., chiral) meson systems is given. For the first two, the non-linearities are required by locality and consistency; in all cases,…
The presence of low-symmetry impurities or defect complexes in the zinc-blende direct-gap semiconductors (e.g. interstitials, DX-centers) results in a novel spin-orbit term in the effective Hamiltonian for the conduction band. The new…
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…
We study exchange interactions in iron and nickel within the DFT+DMFT approach with density-density and SU(2) symmetric Coulomb interaction. In particular, we analyze the representation of exchange interactions through the electron…
The theory of self-consistent effective interactions in nuclei is extended for a system with a velocity dependent mean potential. By means of the field coupling method, we present a general prescription to derive effective interactions…
We consider interacting Fermi systems close to the unitary regime and compute the corrections to the energy density that are due to a large scattering length and a small effective range. Our approach exploits the universality of the density…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
We consider a microscopic field theoretical approach for interacting active nematic particles. With only steric interactions the self-propulsion strength in such systems can lead to different collective behaviour, e.g., synchronized…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
Isoscalar and isovector particle densities are derived analytically by using the approximation of a sharp edged nucleus within the local energy density approach with the proton-neutron asymmetry and spin-orbit effects. Equations for the…
The shifted Tietz-Wei (sTW) oscillator is as good as traditional Morse potential in simulating the atomic interaction in diatomic molecules. By using the Pekeris-type approximation to deal with the centrifugal term, we obtain the…
The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…
A century ago, Wigner's SU(4) symmetry was introduced to explain the properties of atomic nuclei. Despite recent revived interest, its impact on nuclear structure, transitions, and reactions has not been fully explored. Here, we show that a…
In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…
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…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
Using spin-density-functional theory, we study the electronic states of a two-dimensional parabolic quantum dot with up to N=58 electrons. We observe a shell structure for the filling of the dot with electrons. Hund's rule determines the…
The influence of acceleration and rotation on spintronic applications is theoretically investigated. In our formulation, considering a Dirac particle in a non-inertial frame, different spin related aspects are studied. The spin current…