Related papers: A density functional theory for general hard-core …
By shifting the reference system for the local-density approximation (LDA) from the electron gas to other model systems one obtains a new class of density functionals, which by design account for the correlations present in the chosen…
We study a one-dimensional lattice gas "dynamical geometry model" in which local reversible interactions of counter-rotating groups of particles on a ring can create or destroy lattice sites. We exhibit many periodic orbits and and show…
Han et al. [Phys. Rev. Lett. \textbf{132}, 137102 (2024)] have recently introduced a classical stochastic lattice gas model which, in addition to particle conservation, also conserves the particles' dipole moment. Because of its intrinsic…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…
There are several physically motivated density matrix functionals in the literature, built from the knowledge of the natural orbitals and the occupation numbers of the one-body reduced density matrix. With the help of the equivalent…
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…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing…
By means of contact-density chain-growth simulations, we investigate a simple lattice model of a flexible polymer interacting with an attractive substrate. The contact density is a function of the numbers of monomer-substrate and…
We prove by means of a renormalization group method that in weakly interacting many-electron systems at half-filling on a periodic hyper-cubic lattice, the free energy density uniformly converges to an analytic function of the coupling…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
We discuss stationary aspects of a set of driven lattice gases in which hard-core particles with spatial extent, covering more than one lattice site, diffuse and reconstruct in one dimension under nearest-neighbor interactions. As in the…
We derive and analyze the low-activity and low-density expansions of the pressure for the model of a hard-sphere gas on cubic lattices of general dimension $d$, through the 13th order. These calculations are based on our recent extension to…
A density functional theory for the bulk phase diagram of two-dimensional orientable hard rods is proposed and tested against Monte Carlo computer simulation data. In detail, an explicit density functional is derived from fundamental mixed…
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
We study the $k$-NN hard core lattice gas model in which the first $k$ next nearest neighbor sites of a particle are excluded from occupation by other particles on a two dimensional square lattice. This model is the lattice version of the…
We use a path integral approach to calculate the superfluid density of a Bose lattice gas in the limit where the number of atoms per site is large. Our analytical expressions agree with numerical results on small systems for low…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice…