Related papers: Density-Functional Theory on Graphs
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics. We review the foundations of density functional theory (DFT) by…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
We show that classical density functional theory can be based on the constrained search method [M. Levy, Proc. Natl. Acad. Sci. 76, 6062 (1979)]. From the Gibbs inequality one first derives a variational principle for the grand potential as…
A introduction into density-functional theory and electronic structure methods is given, that aims at providing an intuitive understanding of the underlying concepts for the novice as well as an entry point towards the more advanced…
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any given observable as an explicit hyper-density functional.…
It is shown that in adiabatic approximation for nuclei the many-component Coulomb system cannot be described on the basis of the grand canonical ensemble. Using the variational Bogolyubov's procedure for the free energy, the Hohenberg-Kohn…
Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
We study entanglement properties of mixed density matrices obtained from combinatorial Laplacians. This is done by introducing the notion of the density matrix of a graph. We characterize the graphs with pure density matrices and show that…
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 present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
Rosenfeld's fundamental measure theory for lattice models is given a rigorous formulation in terms of the theory of Mobius functions of partially ordered sets. The free-energy density functional is expressed as an expansion in a finite set…
Density-functional theory is used to study the electronic structure of quantum dots in a magnetic field. New series of magic numbers are found for the total angular momentum of electrons. The empirical formula for the plateau width is…
Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…
This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian…
The locality hypothesis in density-functional theory (DFT) states that the functional derivative of the Hohenberg-Kohn universal functional can be expressed as a local multiplicative potential function, and this is the basis of DFT and of…
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…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
An approximate analytical scheme of the dynamical mean field theory (DMFT) is developed for the description of the electron (ion) lattice systems with Hubbard correlations within the asymmetric Hubbard model where the chemical potentials…
The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…