Related papers: Lattice density-functional theory on graphene
Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…
We present a complete analytical solution of the mean-field Hubbard model of undoped and doped graphene rectangulenes. These are non-chiral ribbons of arbitrary length and width, whose dimensions range from simple short acene molecules all…
The problem of stability of saturated and non-saturated ferromagnetism in the Hubbard model is considered in terms of the one-particle Green's functions. Approximations by Edwards and Hertz and some versions of the self-consistent…
A fermion ground state energy functional is set up in terms of particle density, relative pair density, and kinetic energy tensor density. It satisfies a minimum principle if constrained by a complete set of compatibility conditions. A…
We present a rigorous formulation of the time-dependent density functional theory for interacting lattice electrons strongly coupled to cavity photons. We start with an example of one particle on a Hubbard dimer coupled to a single photonic…
We derive a lower bound on the ground state energy of the Hubbard model for given value of the total spin. In combination with the upper bound derived previously by Giuliani, our result proves that in the low density limit, the leading…
We introduce the functional hierarchical tensor under a wavelet basis (FHT-W) ansatz for high-dimensional density estimation in lattice models. Recently, the functional tensor network has emerged as a suitable candidate for density…
We construct a lattice kinetic scheme to study electronic flow in graphene. For this purpose, we first derive a basis of orthogonal polynomials, using as weight function the ultrarelativistic Fermi-Dirac distribution at rest. Later, we use…
A variant of White's density matrix renormalisation group scheme which is designed to compute low-lying energies of one-dimensional quantum lattice models with a large number of degrees of freedom per site is described. The method is tested…
We describe a technique which allows a direct measurement of the relative Fermi energy in an electron system using a double layer structure, where graphene is one of the two layers. We illustrate this method by probing the Fermi energy as a…
We investigate the approach to the universal regime of the dilute unitary Fermi gas as the density is reduced to zero in a lattice model. To this end we study the chemical potential, superfluid order parameter and internal energy of the…
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…
We present numerical methods to solve the Generalized Hartree-Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how to determine the covariance matrix corresponding to…
A subcell technique for calculation of optical properties of graphene with the finite-difference time-domain (FDTD) method is presented. The technique takes into account the surface conductivity of graphene which allows the correct…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
Long-range interactions in finite density QCD necessitate a non-perturbative approach in order to reliably map out the key features and spectrum of the QCD phase diagram. However, the complex nature of the fermion determinant in this sector…
We employ a plaquette basis-generated by coupling the four spins in a $2\times2$ lattice to a well-defined total angular momentum-for the study of Heisenberg ladders with antiferromagnetic coupling. Matrix elements of the Hamiltonian in…
The controlled functionalization of graphene is critical for tuning and enhancing its properties, thereby expanding its potential applications. Covalent functionalization offers a deeper tuning of the geometric and electronic structure of…