Related papers: Lattice density-functional theory on graphene
A scalable tight-binding model is applied for large-scale quantum transport calculations in clean graphene subject to electrostatic superlattice potentials, including two types of graphene superlattices: moir\'e patterns due to the stacking…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
In [Bonito et al., J. Comput. Phys. (2022)], a local discontinuous Galerkin method was proposed for approximating the large bending of prestrained plates, and in [Bonito et al., IMA J. Numer. Anal. (2023)] the numerical properties of this…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
In this Ph.D. thesis a model for graphene in presence of quantized electromagnetic interactions is introduced. The zero and low temperature properties of the model are studied using rigorous renormalization group methods and lattice Ward…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
We consider density-density correlations in the one-dimensional Hubbard model at half filling. On intuitive grounds one might expect them to exhibit an exponential decay. However, as has been noted recently, this is not obvious from the…
It is shown that the dynamics of a single $\downarrow$-electron interacting with a band of $\uparrow$-electrons can be calculated exactly in the limit of infinite dimension. The corresponding Green function is determined as a continued…
Among the stationary configurations of the Hamiltonian of a classical O$(n)$ lattice spin model, a class can be identified which is in one-to-one correspondence with all the the configurations of an Ising model defined on the same lattice…
Graphene antidot lattices have recently been proposed as a new breed of graphene-based superlattice structures. We study electronic properties of triangular antidot lattices, with emphasis on the occurrence of dispersionless (flat) bands…
One of the most important developments in condensed matter physics in recent years has been the discovery and characterization of graphene. A two-dimensional layer of Carbon arranged in a hexagonal lattice, graphene exhibits many…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
The density functional scheme for calculating the pair density is presented by means of the constrained-search technique. The resultant single-particle equation takes the form of the modified Hartree-Fock equation which contains the kinetic…
We have developed a Hartree-Fock theory for electrons on a honeycomb lattice aiming to solve a long-standing problem of the Fermi velocity renormalization in graphene. Our model employs no fitting parameters (like an unknown band cutoff)…
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…
The Green-function technique, termed the irreducible Green functions (IGF) method, that is a certain reformulation of the equation-of motion method for double-time temperature dependent Green functions is presented. This method was…
We discuss the simulation of the low-energy effective field theory (EFT) for graphene in the presence of an external magnetic field. Our fully nonperturbative calculation uses methods of lattice gauge theory to study the theory using a…
The closed analytical expression for the electron density of states function in a rectangular lattice is derived in an elementary way in terms of complete elliptic integrals of the first kind. The lattice can be treated as a deformed square…