Related papers: Density Functional Theory is Not Straying from the…

Bayes classifiers for functional data pose a challenge. This is because probability density functions do not exist for functional data. As a consequence, the classical Bayes classifier using density quotients needs to be modified. We…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of orbital nodality. Motivated by…

We examine the equilibrium properties of hot, dilute, non-relativistic plasmas. The partition function and density correlation functions of a classical plasma with several species are expressed in terms of a functional integral over…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

We present exact results for the dynamical structure function, i.e.~the density-density correlations for the 1/r^2 system of interacting particles at three special values of the coupling constant. The results are interpreted in terms of…

In the presence of mixing between massive neutrino states, the distortion of the electron spectrum in beta decay is, in general, a function of several masses and mixing angles. For $3\nu$-schemes which describe the solar and atmospheric…

Accurate exchange-correlation (XC) potentials for 3-dimensional systems -- via solution of the \emph{inverse} density functional theory (DFT) problem -- are now available to test the quality of DFT approximations. Herein, the \emph{exact}…

Hybrid functionals and empirical correction schemes are compared to conventional semi-local density functional theory (DFT) calculations in order to assess the predictive power of these methods concerning the formation energy and the charge…

In this article we obtain a fundamental measure functional for the model of aligned hard hexagons in the plane. Our aim is not just to provide a functional for a new, admittedly academic, model, but to investigate the structure of…

Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…

The primitive model describes ions by point charges with an additional hard-core interaction. In classical density-functional theory the mean-field electrostatic contribution can be obtained from the first order of a functional perturbation…

In a recent publication[PRE 86, 04012 (2012)], Santos has presented a self-consistency condition that can be used to limit the possible forms of Fundamental Measure Theory. Here, the direct correlation function resulting from the Santos…

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…

The charge delocalization error, besides nondynamic correlation, has been a major challenge to density functional theory. Contemporary functionals undershoot the dissociation of symmetric charged dimers A2+, a simple but stringent test,…

A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a superior validation…