Related papers: Density functional theory for strongly-correlated …
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
We construct a density functional for the lattice gas / Ising model on square and cubic lattices based on lattice fundamental measure theory. In order to treat the nearest-neighbor attractions between the lattice gas particles, the model is…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
We develop a pairing-field formalism for ab initio studies of non-relativistic two-component fermions on a $(d\!+\!1)$-dimensional spacetime lattice. More specifically, we focus on theories where the interaction between the two components…
A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of…
We apply density functional theory to study the freezing of superfluid {$^{4}\rm{He}$}, charged bosons and charged fermions at zero temperature. We employ accurate Quantum Monte Carlo data for the linear response function in the uniform…
We put forward a general procedure to obtain an approximate free energy density functional for any hard-core lattice gas, regardless of the shape of the particles, the underlying lattice or the dimension of the system. The procedure is…
In the unitary regime, fermions interact strongly via two-body potentials that exhibit a zero range and a (negative) infinite scattering length. The energy density is proportional to the free Fermi gas with a proportionality constant $\xi$.…
With the eigen-functional bosonization method, we study one-dimensional strongly correlated electron systems with large momentum ($2k_{F}$ and/or $4k_{F}$) transfer term(s), and demonstrate that this kind of problems ends in to solve the…
Accurately describing many-body effects in multi-orbital systems remains a major challenge in theoretical condensed matter physics. At present, there is a significant methodological gap between the numerical tools used in ab initio…
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…
In one dimensional quantum gases there is a well known "duality" between hard core bosons and non-interacting fermions. However, at the field theory level, no exact duality connecting strongly interacting bosons to weakly interacting…
We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case,…
We have carried out a density functional theory study on the structures of DMSO clusters and analysed the structure and their stability using molecular electrostatic potential and quantum theory of atoms-in-molecules (QTAIM). The ground…
For a fermion gas with equally spaced energy levels, the density and the pair correlation function are obtained. The derivation is based on the path integral approach for identical particles and the inversion of the generating functions for…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
We examine the equilibrium properties of hot, dilute, non-relativistic plasmas. The partition function and density correlation functions of a classical plasma with several species are expressed in terms of a functional integral over…
We analyze the universality of the bosonization rules in non-relativistic fermionic systems in $(2+1)d$. We show that, in the case of linear fermionic dispersion relations, a general fermionic theory can be mapped into a gauge theory in…
We consider interacting Fermi systems close to the unitary regime and compute the corrections to the energy density that are due to a large scattering length and a small effective range. Our approach exploits the universality of the density…