Related papers: Localized Orbital Description of Electronic Struct…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local natural orbitals (LNOs) and $k$-point symmetry. We discuss…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
The localization spread gives a criterion to decide between metallic versus insulating behaviour of a material. It is defined as the second moment cumulant of the many-body position operator, divided by the number of electrons. Different…
We overview recent developments of electronic orderings and associated cross correlations in condensed matter physics based on a complete set of multipole representations (electric, magnetic, electric toroidal, and magnetic toroidal…
The insulating state of matter is characterized by the excitation spectrum, but also by qualitative features of the electronic ground state. The insulating ground wavefunction in fact: (i) displays vanishing dc conductivity; (ii) sustains…
We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and…
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band…
Formal expressions are derived for the multipole expansion of the structure functions of a general polarization observable of exclusive electrodisintegration of the deuteron using a longitudinally polarized beam and/or an oriented target.…
The method of the space dependent basis is applied to study electronic spinors in a crystal. The crystal in the momentum space is described by the Brillouine zone which might contains obstructions or degeneracies for which requires…
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…
Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, require to describe the response of a system to the fractional addition or removal of an electron from an orbital or a manifold.…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
We demonstrate how to determine numerically nearly exact orthonormal orbitals that are optimal for evaluation of the energy of arbitrary (correlated) states of atoms and molecules by minimization of the energy Lagrangian. Orbitals are…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
We study the propagation and scattering of electromagnetic waves by random arrays of dipolar cylinders in a uniform medium. A set of self-consistent equations, incorporating all orders of multiple scattering of the electromagnetic waves, is…