Related papers: Extended dissipaton theory with application to ada…
We generalize the Bergman-Milton spectral representation, originally derived for a two-component composite, to extract the spectral density function for the effective dielectric constant of a graded composite. This work has been motivated…
A general exact theory of autoresonance (self-sustained resonance) in both dissipative and Hamiltonian nonautonomous systems is presented. The equations that together govern the autoresonance solutions and excitations are derived with the…
The near-field interaction between fluorescent emitters and graphene exhibits rich physics associated with local dipole-induced electromagnetic fields that are strongly enhanced due to the unique properties of graphene. Here, we measure…
Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are…
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…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
Despite many of the applications of graphene rely on its uneven stiffness and high thermal conductivity, the mechanical properties of graphene, and in general of all 2D materials, are still elusive. The harmonic theory predicts a quadratic…
We describe extensions to the siesta density functional theory (dft) code [30], for the simulation of isolated molecules and their absorption spectra. The extensions allow for: - Use of a multi-grid solver for the Poisson equation on a…
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice…
We present an extension of the second-principles density functional theory (SPDFT) method to perform time-dependent simulations. Our approach, which calculates the evolution of the density matrix in real time and real space using the…
Enhanced diffusion, which describes the accelerated spread of passive scalars due to the interaction between advection and molecular diffusion, has been extensively studied in simplified geometries, such as uniform shear and radial flows.…
We investigate the electromechanical coupling in 2d materials. For non-Bravais lattices, we find important corrections to the standard macroscopic strain - microscopic atomic-displacement theory. We put forward a general and systematic…
We propose a 2D graphene structure containing atomic ensemble as a platform for implementing nanoscale enhanced coherent interactions of plasmonic fields with resonant atomic systems. We determine the graphene surface plasmon modes, and the…
The electronic states of an electrostatically confined cylindrical graphene quantum dot and the electric transport through this device are studied theoretically within the continuum Dirac-equation approximation and compared with numerical…
We present the results of a multi-methodological study aimed at investigating the interaction between graphene and Tritium during its $\beta$-decay to Helium, under different levels of loading and geometrical configurations. We combine…
Chemical functionalization of graphene holds promise for various applications ranging from nanoelectronics to catalysis, drug delivery, and nano-assembly. In many of these applications it is critical to assess the rates of electromigration…
Electron properties of graphene are described in terms of Dirac fermions. Here we thoroughly outline the elastic scattering theory for the two-dimensional massive Dirac fermions in the presence of an axially symmetric potential. While the…
We derive an extended fluctuation theorem for a geometric pumping in a spin-boson system under a periodic control of environmental temperatures by using a Markovian quantum master equation. We perform the Monte-Carlo simulation and obtain…
Based on a tight-binding approximation, we present analytical solutions for the wavefunction and propagation velocity of an electron in armchair graphene ribbons. The derived expressions are used for computing the transmission coefficients…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…