Related papers: Lattice density-functional theory on graphene
A recently developed viewpoint on the fundamentals of density-functional theory for finite interacting spin-lattice systems that centers around the notion of degeneracy regions is presented. It allows for an entirely geometrical description…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
We derive exact density functionals for systems of hard rods with first-neighbor interactions of arbitrary shape but limited range on a one-dimensional lattice. The size of all rods is the same integer unit of the lattice constant. The…
The Hubbard Hamiltonian is investigated by means of a variational trial wave function of Gutzwiller's type. The wave function includes nearest - neighbor correlations in an explicit form. To calculate density matrices the method of…
We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
The two-dimensional carbon allotrope graphene has recently attracted a lot of attention from researchers in the disciplines of Lattice Field Theory, Lattice QCD and Monte Carlo calculations. This interest has been prompted by several…
Interfacing unbiased quantum Monte Carlo simulations with state-of-art analytic continuation techniques, we obtain exact numerical results for dynamical density and spin correlations in the attractive Hubbard model, describing a…
The recent experimental observations of designer Dirac Fermions and topological phases in molecular graphene are addressed theoretically. Using scattering theory we calculate the electronic structure of finite lattices of scattering centers…
We use voxel deep neural networks to predict energy densities and functional derivatives of electron kinetic energies for the Thomas-Fermi model and Kohn-Sham density functional theory calculations. We show that the ground-state electron…
Electronic, transport, and spin properties of grain boundaries (GBs) are investigated in electrostatically doped graphene at finite electron densities within the Hartree and Hubbard approximations. We demonstrate that depending on the…
Flat bands form in a 3D Hopf-linked graphene crystal or a 3D carbon allotrope named Hopfene, which qualitatively differ from bands of only graphenes. This paper discusses carbon-hexagon deformation on the level shift of a flat band via…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
We propose an alternative analytical expression for the density of states of a clean graphene in the nearest-neighbor approximation. In contrast to the previously known expression, it can be written as a single formula valid for the whole…
We explore certain properties of the Hartree-Fock approximation to the ground state of the two-dimensional Hubbard model, emphasizing the fact that in the Hartree approach there is an enormous multiplicity of self-consistent solutions which…
Using variational density matrix optimization with two- and three-index conditions we study the one-dimensional Hubbard model with periodic boundary conditions at various filling factors. Special attention is directed to the full…
The simplest tight-binding model is used to study lattice effects on two properties of doped graphene: i) magnetic orbital susceptibility and ii) regular Friedel oscillations, both suppressed in the usual Dirac cone approximation. i) An…
We describe a method for deriving effective low-energy theories of electronic interactions at graphene edges. Our method is applicable to general edges of honeycomb lattices (zigzag, chiral, and even disordered) as long as localized…