Related papers: Derivation of the Density Functional via Effective…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
We show that the leading derivative corrections to the Heisenberg-Euler effective action can be determined efficiently from the vacuum polarization tensor evaluated in a homogeneous constant background field. After deriving the explicit…
The Hohenberg-Kohn density functional was long ago shown to reduce to the Thomas-Fermi approximation in the non-relativistic semiclassical (or large-$Z$) limit for all matter, i.e, the kinetic energy becomes local. Exchange also becomes…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The uniform electron gas and the hydrogen atom play fundamental roles in condensed matter physics and quantum chemistry. The former has an infinite number of electrons uniformly distributed over the neutralizing positively-charged…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…
We study consequences of gauge invariance and charge conservation of an electron gas in a strong random potential perturbed by a weak electromagnetic field. We use quantum equations of motion and Ward identities for one- and two-particle…
The rich and diverse dynamics of particle-based systems ultimately originates from the coupling of their degrees of freedom via internal interactions. To arrive at a tractable approximation of such many-body problems, coarse-graining is…
We show an application of the functional-renormalization-group aided density functional theory to the homogeneous electron gas with arbitrary spin polarization, which gives the energy density functional in the local spin density…
Over the years, several schemes have been proposed to describe multireference systems with Kohn-Sham Density Functional Theory. Problematic is the combination of two aspects: the Kohn-Sham reference wavefunction is usually taken to be a…
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of $N$ electrons subjected to mutual Coulomb repulsion and an external…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
A partial differential eigenvalue equation for the density displacement fields associated with electronic excitations is derived in the framework of density functional theory. Our quantum fluid-dynamical approach is based on a variational…
Inspired by earlier work on the band-gap problem in insulators, we reexamine the treatment of strongly correlated Hubbard-type models within density-functional theory. In contrast to previous studies, the density is fully parametrized by…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…