Related papers: Wavefunction-based correlated ab initio calculatio…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
We investigate a one--dimensional wire of interacting electrons connected to one--dimensional noninteracting leads in the absence and in the presence of a backscattering potential. The ballistic wire separates the charge and spin parts of…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illustrate the method with an application to precipitates in the…
The spin-dependent localized Hartree-Fock (SLHF) density-functional approach is extended to the treatment of the inner-shell excited-state calculation of open-shell atomic systems. In this approach, the electron spin-orbitals in an…
We study the interfaces between lattice Laughlin states at different fillings. We propose a class of model wavefunctions for such systems constructed using conformal field theory. We find a nontrivial form of charge conservation at the…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
Wavefunctions constructed from electron-pair states can accurately model strong electron correlation effects and are promising approaches especially for larger many-body systems. In this article, we analyze the nature and the type of…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
We demonstrate that unrestricted Hartree-Fock theory applied to electrons in a uniform potential has stable Wigner crystal solutions for $r_s \geq 1.44$ in two dimensions and $r_s \geq 4.5$ in three dimensions. The correlation energies of…
High-energy electrons that are used as a probe of specimens in transmission electron microscopy exhibit a complex and rich behavior due to multiple scattering. Among other things, understanding the dynamical effects is needed for a…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
The Bloch wavefunction leads either to mathematically impossible consequences or suggests that the ground state energy is a function of size and shape when the geometry of large crystals is considered in detail. It is incompatible with the…
Based on the conventional energy band theory, an approach is presented to describe the electronic structure of crystalline insulators in the presence of a finite homogeneous electric field. The expression of polarization is derived which…
We demonstrate how ab initio cluster calculations including the full Coulomb vertex can be done in the basis of the localized, generalized Wannier orbitals which describe the low-energy density functional (LDA) band structure of the…
We discuss a non-perturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic dielectric constant of insulating solids at the first…
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…
We consider spaces of trial wavefunctions for ground states and edge excitations in the fractional quantum Hall effect that can be obtained in various ways. In one way, functions are obtained by analyzing the entanglement of the ground…