Related papers: Nonlocality of Kohn-Sham exchange-correlation fiel…
In a quantum Hall ferromagnet, the spin polarization of the two-dimensional electron system can be dynamically transferred to nuclear spins in its vicinity through the hyperfine interaction. The resulting nuclear field typically acts back…
The macroscopic quantum theory of the electromagnetic field in a dielectric medium interacting with a dense collection of embedded two-level atoms fails to reproduce a result that is obtained from an application of the classical Lorentz…
The electromechanical response of polymeric soft matter to applied electric fields is of fundamental scientific interest as well as relevant to technologies for sensing and actuation. Several existing theoretical and numerical approaches…
It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $w\left(\left[ \rho…
The locality hypothesis in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of…
We study small conducting particles and thin films in an oscillating longitudinal electric field. We find the charge, current, and field distribution in the particle, the polarizability and the electric dipole absorption. We account for…
In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedding theory (LPFET) [J. Chem. Theory Comput. 2025, 21, 20,…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
We report that a dielectric polymer chain, constrained at both ends, sharply collapses when exposed to a high electric field. The chain collapse is driven by nonlocal dipolar interactions and anisotropic polarization of monomers, a…
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 address the spatially nonlocal dielectric functions of graphene at any frequency derived starting fromthe first principles of thermal quantum field theory using the formalism of the polarization tensor. After a brief review of this…
The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…
A theory of the static electron polarizability of crystals whose energy spectrum is modified by quantizing magnetic fields is presented. It is argued that The polarizability is strongly affected by non-dissipative Hall currents induced by…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
A thought experiment with the path-entangled photon pairs is suggested. Its analysis predicts elimination of local coherence even at infinitesimally weak entanglement. Local coherence turns out to be totally incompatible with entanglement.…
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…