Related papers: Functional relations for the density functional ex…
A density functional theory of two-dimensional freezing is presented for a soft interaction potential that scales as inverse cube of particle distance. This repulsive potential between parallel, induced dipoles is realized for paramagnetic…
The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…
The van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of…
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…
Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…
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}…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doubt about a linkage. This attitude can be further enforced by…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
A hybrid Kohn-Sham Density Functional Theory (KS-DFT) and 1-electron Reduced Density Matrix Functional Theory (1-RDMFT) has recently been developed to describe strongly correlated systems at mean-field computational cost. This approach…
From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is…
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT…
Solving the fundamental and optical gap problems, which yield information about charged and neutral excitations in electronic systems, is one of the biggest challenge in density-functional theory (DFT). Despite their intrinsic difference,…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme…
Excitation energies of light-emitting organic conjugated polymers have been investigated with time-dependent density functional theory (TDDFT) within the adiabatic approximation for the dynamical exchange-correlation potential. Our…