Related papers: About the Mulliken Electronegativity in DFT

Nuclear density functional theory (DFT) is the tool of choice in describing properties of complex nuclei and intricate phases of bulk nucleonic matter. It is a microscopic approach based on an energy density functional representing the…

The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…

Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

In this paper, an inverse method was developed which can, in principle, reconstruct arbitrary permeability, conductivity, thickness, and lift-off with a multi-frequency electromagnetic sensor from inductance spectroscopic measurements. The…

A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…

We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…

The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…

Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…

These lectures give an overview of the ongoing application of effective field theory (EFT) and renormalization group (RG) concepts and methods to density functional theory (DFT), with special emphasis on the nuclear many-body problem.

We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…

Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…

The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

Density functional theory (DFT) has become a basic tool for the study of electronic structure of matter, in which the Hohenberg-Kohn theorem plays a fundamental role in the development of DFT. Unfortunately, the existing proofs are…

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…