Related papers: Computational Strategy for Graphene: Insight from …
A comprehensive theoretical understanding of electron-photon correlation is essential for describing the reshaping of molecular orbitals in quantum electrodynamics (QED) environments. The strong coupling QED Hartree-Fock (SC-QED-HF) theory…
Graphene has vast promising applications on the nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of…
A theoretical study on the influence of organic functional groups on the electronic properties of graphene related carbon materials was carried out. Here we report, using density functional theory and tight-binding approach, that the best…
An analysis of the electron localization properties in doped graphene is performed by doing a numerical multifractal analysis. By obtaining the singularity spectrum of a tight-binding model, it is found that the electron wave functions…
We present unrestricted Hartree Fock method coupled with configuration interaction (CI) method (URHF-CI) suitable for the calculation of ground and excited states of large number of electrons localized by complex gate potentials in…
Although the corresponding carbon-metal interactions can be very different, a similar nonlinear growth behavior of graphene has been observed for different metal substrates. To understand this interesting experimental observation, a…
We present a new first-order approach to strain-engineering of graphene's electronic structure where no continuous displacement field $\mathbf{u}(x,y)$ is required. The approach is valid for negligible curvature. The theory is directly…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
The relativistic coupled-cluster theory has been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants for the stable isotopes $^{45}$Sc and $^{89}$Y. The role of electron correlation is found to be…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
Band ferromagnetism in strongly correlated electron systems is one of the most challenging issue in today's condensed-matter physics. In this theoretical work, we study the competition between kinetic term, Coulomb repulsion, and on-site…
Graphene is a recently discovered carbon based material with unique physical properties. This is a monolayer of graphite, and the two-dimensional electrons and holes in it are described by the effective Dirac equation with a vanishing…
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…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
Using the self-consistent Hartree-Fock approximation, we study the compressibility instability of the interacting electrons in bilayer graphene. The chemical potential and the compressibility of the electrons can be significantly altered by…
The effects of the long range electrostatic interaction in twisted bilayer graphene are described using the Hartree-Fock approximation. The results show a significant dependence of the band widths and shapes on electron filling, and the…
The chapter is devoted to chemical uniqueness of graphene. In view of molecular theory, the latter is a consequence of benzenoid packing of carbon atoms, based on three neighbors to each carbon atom leaving the atom fourth valence electron…
We present a fully grid-based approach for solving Hartree-Fock and all-electron Kohn-Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm…