Related papers: Exact Density-Functionals with Initial-State Depen…
Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham…
We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given $k$ and a target density $\rho$, there exist potentials having $k^{\text{th}}$ bound mixed states which densities…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
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…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
We present an exact expression for the frequency-dependent Kohn-Sham exact-exchange (EXX) kernel for periodic insulators, which can be employed for the calculation of electronic response properties within time-dependent (TD)…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
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…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Gould and Pittalis [Phys. Rev. Lett. 123, 016401 (2019)] recently revealed a density-driven (DD) correlation energy that is specific to many-electron ensembles and must be accounted for by approximations. We derive in this Letter a general…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely…