Related papers: Microscopic Density Functional Theory for Dendrime…

The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator…

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…

Density-functional theory is utilized to investigate the zero-temperature transition from a Fermi liquid to an inhomogeneous stripe, or Wigner crystal phase, predicted to occur in a one-component, spin-polarized, two-dimensional dipolar…

Dynamical density functional theory (DDFT) has been successfully derived and applied to describe on the one hand passive colloidal suspensions, including hydrodynamic interactions between individual particles. On the other hand, active…

Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects,…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…

A density functional theory for a macroion suspension is examined, where the excess free energy corresponds to the macroion self energy arising from the polarisation of the supporting electrolyte solution. This is treated within a…

The first well founded perturbation theory for classical solid systems is presented. Theoretical approaches to thermodynamic and structural properties of the hard-sphere solid provide us with the reference system. The traditional…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…

We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…

We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…

This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional perturbation theory in a numerical atom-centered framework…

The application of density functional theory to nuclear structure is discussed, highlighting the current status of the effective action approach using effective field theory, and outlining future challenges.

The beryllium dimer and trimer are, despite their small number of electrons, excellent systems for assessing electronic-structure computational methods. With reference data provided by multi-reference averaged coupled-pair functional…

We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402…

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…