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While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
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…
We have carried out a theoretical investigation of hot electron power loss $P$, involving electron-acoustic phonon interaction, as a function of twist angle $\theta$, electron temperature $T_e$ and electron density $n_s$ in twisted bilayer…
First-principles density functional calculations for graphene and defected graphene are used to examine when the quasi-2D electrons near the Fermi energy in graphene could be represented by massless fermions obeying a Dirac-Weyl (DW)…
In this study we report our numerical results on finite temperature non-interacting dynamical polarization function, plasmon modes and electron energy loss function of doped single layer gapped graphene within the random phase…
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 present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
We present a comprehensive first-principles study of twisted bilayer graphene (tBLG) for a wide range of twist angles, with a focus on structural and electronic properties. By employing density functional theory (DFT) with an optimized…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
The simultaneous combination of scanning probe methods (tunnelling and force microscopies, STM and AFM) is a unique way to get an information about crystallographic and electronic structure of the studied surface. Here we apply these…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Low-energy reflectivity of electrons from single- and multi-layer graphene is examined both theoretically and experimentally. A series of minima in the reflectivity over the energy range of 0 - 8 eV are found, with the number of minima…
The ability to tailor the energy distribution of plasmons at the nanoscale has many applications in nanophotonics, such as designing plasmon lasers, spasers, and quantum emitters. To this end, we analytically study the energy distribution…
Graphene is a novel two-dimensional material with fascinating electrodynamic properties like the ability to support collective electron oscillations (plasmons) accompanied by tight confinement of electromagnetic fields. Our goal is to…