Related papers: Microscopic Density Functional Theory for Dendrime…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…

Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…

To speak about fundamental measure theory obliges to mention dimensional crossover. This feature, inherent to the systems themselves, was incorporated in the theory almost from the beginning. Although at first it was thought to be a…

The fractional quantum Hall effect remains a captivating area in condensed matter physics, characterized by strongly correlated topological order, which manifests as fractionalized excitations and anyonic statistics. Numerical simulations,…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

A simple application of classical density functional theory is derived and applied to a system of polymers grafted to a plane. The system is assumed to have symmetry in directions parallel to the grafting plane hence it being a…

Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…

We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…

The onset of condensation of hard spheres in a gravitational field is studied using density functional theory. In particular, we find that the local density approximation yields results identical to those obtained previously using the…

Density functional theory, when applied to systems with $T\neq 0$, is based on the grand canonical extension of the Hohenberg-Kohn-Sham theorem due to Mermin (HKSM theorem). While a straightforward canonical ensemble generalization fails,…

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…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…

We represent the free energy functional by a diagrammatic series with tensorial coefficients indexed by powers of length scale. For hard cores, we obtain Percus' exact functional in one dimension and the Kierlik-Rosinberg form of…

In the spirit of the White-Bear version of fundamental measure theory we derive a new density functional for hard-sphere mixtures which is based on a recent mixture extension of the Carnahan-Starling equation of state. In addition to the…

We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…

We study structural relaxation of colloidal hard spheres undergoing Brownian motion using dynamical density functional theory. Contrary to the partial linearization route [Stopper {\em et al.}, Phys. Rev. E {\bf 92}, 022151 (2015)] which…

The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…

The methods of density-functional perturbation theory may be used to calculate various physical response properties of insulating crystals including elastic, dielectric, Born charge, and piezoelectric tensors. These and other important…