Related papers: Computational Strategy for Graphene: Insight from …
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Among the many interesting features displayed by graphene, one of the most attractive is the simplicity with which its electronic structure can be described. The study of its physical properties is significantly simplified by the linear…
One of the enticing features common to most of the two-dimensional electronic systems that are currently at the forefront of materials science research is the ability to easily introduce a combination of planar deformations and bending in…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
We present a novel theory and implementation for computing coupled electronic and quantal nuclear subsystems on a single potential energy surface, moving beyond the standard Born-Oppenheimer (BO) separation of nuclei and electrons. We…
We present a model which describes the properties of odd-even nuclei with one nucleon more, or less, with respect to the magic number. In addition to the effects related to the unpaired nucleon, we consider those produced by the excitation…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
Magnetic order in graphene-related structures can arise from size effects or from topological frustration. We introduce a rigorous classification scheme for the types of finite graphene structures (nano-flakes) which lead to large net spin…
A major practical barrier for implementing carbon-based electrode arrays with high device-packing density is to ensure large, predictable, and homogeneous sensitivities across the array. Overcoming this barrier depends on quantitative…
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…
A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using graphene. As such, theoretical spectroscopic techniques to…
Many of the properties of graphene are tied to its lattice structure, allowing for tuning of charge carrier dynamics through mechanical strain. The graphene electro-mechanical coupling yields very large pseudomagnetic fields for small…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
We develop and validate a computational approach to nanomagnets. It is built on the spin wave approximation to a Heisenberg ferromagnet whose parameters can be calculated from a first principles theory (e.g. density functional theory). The…
Electron-electron interactions play a critical role in many condensed matter phenomena, and it is tempting to find a way to control them by changing the interactions' strength. One possible approach is to place a studied system in proximity…