Related papers: Kohn-Sham potentials in exact density-functional t…

Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also important to advance computational schemes that rely on…

To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…

The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham…

A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phys. {\bf 136}, 224109 (2012)]. As illustrated, a convenient…

For a three-electron system with finite-strength interactions confined to a one-dimensional harmonic trap, we solve the Schroedinger equation analytically to obtain the exact solutions, from which we construct explicitly the simultaneous…

The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

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…

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…

The accompanying Comment by A. Holas and N. H. March [Phys. Rev. A {\bf 66}, 066501 (2002)] is concerned with the issue of whether or not kinetic energy can be represented by an effective local potential, as required for an exact…

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…

We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham Density Functional Theory functionals on simulation of small to medium-size proteins…

Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP…

While quantum computers have shown significant promise for electronic structure calculations, their potential to accelerate density functional theory (DFT) calculations remains unclear. In this work, we present a qubit-efficient encoding…

Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…

Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…

The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…

We present an unambiguous formulation for the total energy density within density-functional theory. We propose that it be used as a tool for the interpretation of computed energy and electronic structure changes during structural…

We show that the energetics and lifetimes of resonances of finite systems under an external electric field can be captured by Kohn--Sham density functional theory (DFT) within the formalism of uniform complex scaling. Properties of…