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The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
Time-dependent density-functional theory (TDDFT) is an extension of ground-state density-functional theory which allows the treatment of electronic excited states and a wide range of time-dependent phenomena in the linear and nonlinear…
The 2p-3d core hole interaction in the L2,3 absorption spectra of the 3d transition metals is treated within time-dependent density functional theory (TDDFT). A simple three-level model explains the origin of the strong deviations from the…
The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…
Using the tight-binding model with long-range Coulomb interactions between electrons, we study some of the electronic properties of graphene. The Coulomb interactions are treated with the renormalized-ring-diagram approximation. By…
Graphene, a two-dimensional (2D) material with unique electronic properties, appears to be an ideal object for the application of surface-science methods. Among them, a family of scanning probe microscopy methods (STM, AFM, KPFM) and the…
The optical properties of dielectric plates coated with gapped graphene are investigated on the basis of first principles of quantum electrodynamics. The reflection coefficients and reflectivities of graphene-coated plates are expressed in…
In the framework of dielectric theory the static non-local self-energy of an electron near an ultra-thin polarizable layer has been calculated and applied to study binding energies of image-states near free-standing graphene. The…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
We theoretically investigate under which conditions nonlocal plasmon response in monolayer graphene can be detected. To this purpose, we study optical scattering off graphene plasmon resonances coupled using a subwavelength dielectric…
We report on a theoretical study of the influence of electron-electron interactions on ARPES spectra in graphene that is based on the random-phase-approximation and on graphene's massless Dirac equation continuum model. We find that level…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
We present an ab-initio study of photocarrier dynamics in graphene due to electron-phonon (EP) interactions. Using the Boltzmann relaxation-time approximation with parameters determined from density functional theory (DFT) and a…
In the quest for dynamic multimodal probing of a material's structure and functionality, it is critical to be able to quantify the chemical state on the atomic and nanoscale using element specific electronic and structurally sensitive tools…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
Density functional theory (DFT) is a powerful computational method used to obtain physical and chemical properties of materials. In the materials discovery framework, it is often necessary to virtually screen a large and high-dimensional…
A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene.…
A novel broadband technique to effectively launch plasmons along a single graphene layer at terahertz (THz) frequencies is proposed. To this end, the coupling of the electromagnetic wave from a readily available plasmonic waveguide…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…