Related papers: Population Analysis with Wannier Orbitals
By the use of complete orthonormal sets of nonrelativistic scalar orbitals introduced by the author in previous papers the new complete orthonormal basis sets for two-and four-component spinor wave functions, and Slater spinor orbitals…
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…
Using the complete orthonormal basis sets of nonrelativistic and quasirelativistic orbitals introduced by the author in previous papers for particles with arbitrary spin the new analytical relations for the -component relativistic tensor…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into…
We show that both confined atoms and electron-atom scattering can be described by a unified basis set method. The central idea behind this method is to place the atom inside a hard potential sphere, enforced by a standard Slater type basis…
The observed distributions of the source properties from gravitational-wave detections are biased due to the selection effects and detection criteria in the detections, analogous to the Malmquist bias. In this work, this observation bias is…
A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…
The observation of gravitational waves from multiple compact binary coalescences by the LIGO-Virgo-KAGRA detector networks has enabled us to infer the underlying distribution of compact binaries across a wide range of masses, spins, and…
We introduce a diagrammatic quantum field formalism for the evaluation of normalized expectation values of operators, and suitable for systems with localized electrons. It is used to develop a convergent series expansion for the energy in…
A new variational technique is developed to investigate the polaronic features of the Holstein Molecular Crystal Model. It is based on a linear superposition of Bloch states that describe large and small polaron wave functions. It is shown…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
In order to analytically capture and identify peculiarities in the electronic structure of silicene, Weaire-Thorpe(WT) model, a standard model for treating three-dimensional (3D) silicon, is applied to silicene with the buckled 2D…
We relate ordinary and skewed parton distributions to soft overlap contributions to elastic form factors and large angle Compton scattering, using light-cone wave functions in a Fock state expansion of the nucleon. With a simple ansatz for…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
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…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
Within this paper we outline a method able to generate truly minimal basis sets which describe either a group of bands, a band, or even just the occupied part of a band accurately. These basis sets are the so-called NMTOs, Muffin Tin…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
This work extends the factorization method to the inverse scattering problem of reconstructing the shape and location of an absorbing penetrable scatterer embedded in a thin infinite elastic (Kirchhoff--Love) plate. With the assumption that…