Related papers: Nonlocality of Kohn-Sham exchange-correlation fiel…
We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
Micromagnetic exchange is usually derived by performing the continuum limit of the Heisenberg model on a cubic lattice, where the exchange integrals are assumed to be identical for all nearest neighbors. This limitation normally imposes the…
Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte…
The theory of a spinor field interacting with a pure Chern-Simons gauge field in 2+1 dimensions is quantized. Dynamical and nondynamical variables are separated in a gauge-independent way. After the nondynamical variables are dropped, this…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
We present a kinetic-energy density-functional theory and the corresponding kinetic-energy Kohn-Sham (keKS) scheme on a lattice and show that by including more observables explicitly in a density-functional approach already simple…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
We obtain the exact Kohn-Sham potentials $V_{\mathrm{KS}}$ of time-dependent density-functional theory for 1D Hubbard chains, driven by a d.c.\ external field, using the time-dependent electron density and current density obtained from…
Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a…
The effect of an electric field on conduction in a disordered system is an old but largely unsolved problem. Experiments cover an wide variety of systems - amorphous/doped semiconductors, conducting polymers, organic crystals, manganites,…
We apply a generalized model for the determination and analysis of the dielectric function of optically anisotropic materials with colour dispersion to phonon modes and show that it can also be generalized to excitonic polarizabilities and…
Kohn's theory of Drude conductivity, established in a many-body framework, addresses even systems with disorder and correlation, besides the ordinary band metals (i.e. crystalline systems of independent electrons). Kohn's theory is here…
We show, in the case of a special dipolar source, that electromagnetic fields in fractional quantum mechanics have an unexpected space dependence: propagating fields may have non-transverse components, and the distinction between near-field…
Polar dielectric nanoresonators can support hybrid photon-phonon modes termed surface phonon polaritons with lengthscales below the diffraction limit. In the deep sub-wavelength regime the optical response of these systems was recently…
The positive definite Kohn-Sham kinetic energy(KS-KE) density plays crucial role in designing semilocal meta generalized gradient approximations(meta-GGAs) for low dimensional quantum systems. It has been rigorously shown that near nucleus…
Density-functional theory for superfluid systems is developed in the framework of the functional renormalization group based on the effective action formalism. We introduce the effective action for the particle-number and nonlocal pairing…
Quantum mechanical nonlocality considered as posssible mechanism of long-distance correlations in living organisms and plants, which regulate their coherent development and functioning. It's shown that Doebner-Goldin nonlinear quantum…
Exact density-functional theory is reconstructed here from its convex variational structure as two parallel exact ensemble hierarchies: an interacting hierarchy rooted in Lieb's ensemble formulation and a noninteracting hierarchy rooted in…