Related papers: Exact Maps in Density Functional Theory for Lattic…

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…

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining…

Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…

The standard (``fine-grained'') interpretation of quantum density functional theory, in which densities are specified with infinitely-fine spatial resolution, is mathematically unruly. Here, a coarse-grained version of DFT, featuring…

The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the…

This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…

A direct and exact method for calculating the density of states for systems with localized potentials is presented. The method is based on explicit inversion of the operator $E-H$. The operator is written in the discrete variable…

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…

Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

When two periodic potentials compete in materials, one may adopt the other, which straightforwardly generates topological defects. Of particular interest are domain walls in charge-, dipole-, and spin-ordered systems, which govern…

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…

For translationally invariant one-band lattice models, we exploit the ab initio knowledge of the natural orbitals to simplify reduced density matrix functional theory (RDMFT). Striking underlying features are discovered: First, within each…

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…

In light of the recent work by Sahni et al., Harbola, and Gaudoin and Burke, the question of mapping from an excited-state density of a many-electron interacting system to the potential of the related non-interacting system is analyzed. To…

We present the extension of Rosenfeld's fundamental measure theory to lattice models by constructing a density functional for d-dimensional mixtures of parallel hard hypercubes on a simple hypercubic lattice. The one-dimensional case is…

Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…

Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…

We analyze the structure of the Fundamental Measure Theory for the free energy density functional of hard sphere mixtures. A comparative study of the different versions of the theory, and other density functional approaches, is done in…

The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…