Related papers: Helical Organic and Inorganic Polymers
The asymmetric Hubbard model is used in investigating the lattice gas of the moving particles of two types. The model is considered within the dynamical mean-field method. The effective single-site problem is formulated in terms of the…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal…
We formulate and implement Helical DFT -- a self-consistent first principles simulation method for nanostructures with helical symmetries. Such materials are well represented in all of nanotechnology, chemistry and biology, and are expected…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
Since the seminal works of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present ab initio calculations using the $R$-matrix with time dependence (RMT) method for high-order harmonic generation (HHG) in argon in a short, intense pulse regime. The calculations employ a $6$-cycle $\sin^2$ pulse at $850$ nm with…
We propose a highly efficient numerical method to describe inhomogeneous superconductivity by using the kernel polynomial method in order to calculate the Green's functions of a superconductor. Broken translational invariance of any type…
The interaction of electrons with quantized phonons and photons underlies the ultrafast dynamics of systems ranging from molecules to solids, and it gives rise to a plethora of physical phenomena experimentally accessible using…
The $\vartheta$-MGGA class of density functionals is formally reformulated as Hessian-level meta-generalized gradient approximations (HL-MGGAs). In contrast to standard meta-GGAs that rely on the orbital-dependent kinetic-energy density or…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
We have presented a consistent electronic transport framework for the two-dimensional extended Holstein's organic molecular-crystal based upon complete quantum-mechanical treatment through the non-equilibrium Green's function (NEGF)…
Coherent Harmonic Generation (CHG), and in particular Nonlinear Harmonic Generation (NHG), is of importance for both short wavelength Free-Electron Lasers (FELs), in relation with the achievement of shorter wavelengths with a fixed…
We extend an efficient homogenization procedure based on a Haydock representation of the microscopic wave operator for the calculation of the macroscopic dielectric response of a periodic composite to the case of an arbitrary number of…
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…
We develop a new structure of the Green's function of a second-order elliptic operator in divergence form in a 2D bounded domain. Based on this structure and the theory of rearrangement of functions, we construct concentrated…
We propose microscopic density functional theory for inhomogeneous star polymers. Our approach is based on fundamental measure theory for hard spheres, and on Wertheim's first- and second-order perturbation theory for the interparticle…