Related papers: Electronic Structure of Single- and Multiple-shell…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
Heavy fermion materials have been a rich playground for strongly correlated physics for decades. However, engineering tunable and synthesizable heavy fermion materials remains a challenge. We strive to integrate heavy fermion properties…
We previously predicted [P.A. Hervieux et al., Phys. Rev. A \textbf{95}, 020701 (2017)] that owing to predominant electron capture by incoming positrons from the molecular shell, C$_{60}$ acts like a spherical diffractor inducing resonances…
The layered graphene systems exhibit the rich and unique excitation spectra arising from the electron-electron Coulomb interactions. The generalized tight-binding model is developed to cover the planar/buckled/cylindrical structures,…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
Ground state properties of the superheavy elements (SHE) with Z from 108 to 128 and N from 150 to 192 are investigated using both the Skyrme-Hartree-Fock method with a density-independent contact pairing interaction and the…
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…
We consider longitudinal nonlinear atomic vibrations in uniformly strained carbon chains with the cumulene structure ($=C=C=)_{n}$. With the aid of ab initio simulations, based on the density functional theory, we have revealed the…
We discuss the influence of a single or double fullerenes shell upon photoionization and vacancy decay of an atom, stuffed inside the fullerenes construction. The main manifestations of this influence are additional structures in the…
We present the main features of the electronic structure of the heavy atoms that is best of all seen in photoionization. We acknowledge how important was and still is investigation of the interaction between low- and high frequency lasers…
The self-consistent charge density functional tight-binding (DFTB) theory is a useful tool for realizing the electronic structures of large molecular complex systems. In this study, we analyze the electronic structure of C61, formed by…
Within the Hubbard model, the ionization energy and electron affinity of the icosahedral C60 fullerene are calculated in the static fluctuation approximation. A graphical representation of the chemical potential equation is first obtained.…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…
The past years have witnessed impressive advances in electronic structure calculation, especially in the complexity and size of the systems studied, as well as in computation time. Linear scaling methods based on empirical tight-binding…
A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method. To be specific, precise energy eigenvalues of bound…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…