Related papers: Extended dissipaton theory with application to ada…
The electrical conductivity of graphene with a nonzero mass-gap parameter is investigated starting from the first principles of quantum electrodynamics in (2+1)-dimensional space-time at any temperature. The formalism of the polarization…
Graph spectral analysis can yield meaningful embeddings of graphs by providing insight into distributed features not directly accessible in nodal domain. Recent efforts in graph signal processing have proposed new decompositions-e.g., based…
The linear energy dispersion of graphene electrons leads to a strongly nonlinear electromagnetic response of this material. We develop a general quantum theory of the third-order nonlinear local dynamic conductivity of graphene…
Commensurability oscillations in the magnetotransport of periodically patterned systems, emerging from the interplay of cyclotron orbit and the pattern periodicity, are a benchmark of mesoscopic physics in electron gas systems. Exploiting…
The phase diagram of graphene decorated with magnetic adatoms distributed either on a single sublattice, or evenly over the two sublattices, is computed for adatom concentrations as low as $\sim1\%$. Within the framework of the $s$-$d$…
In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…
We present a numerically efficient technique to evaluate the Green's function for extended two dimensional systems without relying on periodic boundary conditions. Different regions of interest, or `patches', are connected using self energy…
In this work, we derive a multi-fragment real-time extension of projected density matrix embedding theory (pDMET) designed to treat non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static…
The problem of electron scattering on the one-dimensional complexes is considered. We propose a novel theoretical approach to solution of the transport problem for a quantum graph. In the frame of the developed approach the solution of the…
With quantum Monte Carlo methods, we investigate the consequences of placing a magnetic adatom adjacent to a vacancy in a graphene sheet. We find that instead of the adatom properties depending on the energy of the adatom orbital, as in a…
We study a system consisting of an infinite one-dimensional molecular chain and a locally coupled probe. Starting from the Hamiltonian of the chain-probe composite and the corresponding spectral densities, we evaluate the heat current…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Based on a continuum mechanical model for single-layer graphene we propose and analyze a microscopic mechanism for dissipation in nanoelectromechanical graphene resonators. We find that coupling between flexural modes and in-plane phonons…
In this paper we investigate the influence of the next-nearest-neighbor coupling of tight-binding model of graphene on the spectrum of plasmon excitations. The nearest-neighbor tight-binding model was previously used to calculate plasmon…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
This Perspective presents a comprehensive account of the dissipaton theories developed in our group since 2014, including the physical picture of dissipatons and the phase-space dissipaton algebra. The dissipaton-equation-of-motion-space…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We consider a model of Dirac fermions coupled to flexural phonons to describe a graphene sheet fluctuating in dimension $2+d$. We derive the self-consistent screening equations for the quantum problem, exact in the limit of large $d$. We…
Self-consistent field theory is used to obtain the non-local plasmon dispersion relation of monolayer graphene which is Coulomb-coupled to a thick conductor. We calculate numerically the undamped plasmon excitation spectrum for arbitrary…