Related papers: Successes and failures of Bethe Ansatz Density Fun…

Accounting for dispersion interactions is essential in approximate density functional theory (DFT). Often, a correction potential based on the London formula is added, which is damped at short distances to avoid divergence and double…

Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron-electron interaction in $ O \left( 1/ c^2 \right) $, is introduced to density functional theory (DFT) based on the non-relativistic…

The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…

We have obtained an expression of the entropy density depending on the scale transformation of the spatial directions in the field theory. It takes the following form in $d+1$ dimensional bulk spacetime: $s\sim…

We analyze the uniform conductivity of a one dimensional degenerate fermion system placed in a random disorder potential so smooth that backward scattering can be neglected. We use the nonlinear Luttinger liquid model to consider effects of…

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…

Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…

Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…

We study the spectral function of interacting one-dimensional fermions for an integrable lattice model away from half-filling. The divergent power-law singularity of the spectral function near the single-particle or single-hole energy is…

We study the Mott insulating phase of the one-dimensional Hubbard model using a local-density approximation (LDA) that is based on the Bethe Ansatz (BA). Unlike conventional functionals, the BA-LDA has an explicit derivative discontinuity.…

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…

Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…

Density functional theory (DFT) is one of the most widely used tools to solve the many-body Schrodinger equation. The core uncertainty inside DFT theory is the exchange-correlation (XC) functional, the exact form of which is still unknown.…

The glass transition of a hard sphere system is investigated within the framework of the density functional theory (DFT). Molecular dynamics (MD) simulations are performed to study dynamical behavior of the system on the one hand and to…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

The band-gap problem and other systematic failures of approximate functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…