Related papers: Computational Strategy for Graphene: Insight from …
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
The first-principle prediction of nanocluster stable structure is often hampered by the existence of many isomer configurations with energies close to the ground state. This fact attaches additional importance to many-electron effects going…
Observations of electron-hole asymmetry in transport through graphene devices at high magnetic field challenge prevalent models of the graphene quantum Hall effect. Here, we study this asymmetry both in conventional magnetotransport and in…
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to…
We develop a novel theoretical method for calculating spectroscopic properties of those nuclei with odd number of nucleons, that is based on the nuclear density functional theory and the particle-boson coupling scheme. Self-consistent…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…
The Born-Oppenheimer (BO) approximation is less accurate in the presence of a strong magnetic field than in the absence of a field. This is due to the complicated and unpredictable response of electronic structure to the field, especially…
We study the energy of quasi-particles in graphene within the Hartree-Fock approximation. The quasi-particles are confined via an inhomogeneous magnetic field and interact via the Coulomb potential. We show that the associated functional…
Interference terms between monopole and quadrupole Coulomb form factors that contribute to the cross-section of electron scattering from polarized nuclei are studied within the plane wave Born approximation. By experimentally exploring the…
Results of the self-consistent calculation of electronic structure of endohedral fullerene Ar@C$_{60}$ within the Hartree-Fock and the local density approximations are presented. Hartree-Fock approximation is used for the self-consistent…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
We compute electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab-initio methods. The inclusion of non-local exchange-correlation effects within the GW approach strongly renormalizes the square EPC…
We develop a microscopic large-$N$ theory of electron-electron interaction corrections to multi-legged Feynman diagrams describing second- and third-order nonlinear response functions. Our theory, which reduces to the well-known random…
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA base-pairs. We use a recently developed linear-scaling DFT…
We present numerical studies of conduction in graphene nanoribbons with reconstructed edges based on the standard tight-binding model of the graphene and the extended Huckel model of the reconstructed defects. We performed atomic geometry…
We develop an effective field theory (EFT) for deformed odd-mass nuclei. These are described as an axially symmetric core to which a nucleon is coupled. In the coordinate system fixed to the core the nucleon is subject to an axially…
We identify qualitative trends in the stacking sequence dependence of carrier-carrier interaction phenomena in multilayer graphene. Our theory is based on a new approach which explicitly exhibits the important role in interaction phenomena…
We present systematic quantitative description of the magnetoconductance of the split-gate quantum wires. Accounting for the exchange and correlation interactions within the spin density function theory (DFT) leads to the lifting of the…
We theoretically analyse the possibility to electrostatically confine electrons in circular quantum dot arrays, impressed on contacted graphene nanoribbons by top gates. Utilising exact numerical techniques, we compute the scattering…