Related papers: Stretched or noded orbital densities and self-inte…
We study an interacting electron gas in a quantum wire within the Hartree-Fock random phase approximation. Vertex corrections to the electron spin polarizability due to the electronic exchange interaction are important giving rise to…
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within Density Functional Theory (DFT), with particular emphasis on linear-scaling (LS)…
Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…
The electronic structure of semiconductors and insulators is affected by ionic motion through electron-phonon interaction, yielding temperature-dependent band gap energies and zero-point renormalization (ZPR) at absolute zero temperature.…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
The Squared-Gradient approximation to the Modified-Core Van der Waals density functional theory model is developed. A simple, explicit expression for the SGA coefficient involving only the bulk equation of state and the interaction…
We perform a linearization of the Poisson-Boltzmann (PB) density functional for spherical Wigner-Seitz cells that yields Debye-H\"uckel-like equations agreeing asymptotically with the PB results in the weak-coupling (high-temperature)…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used…
The hyperfine structure (HFS) of a bound electron is modified by the self-interaction of the electron with its own radiation field. This effect is known as the self-energy correction. In this work, we discuss the evaluation of higher-order…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
In this paper, we scrutinize the ability of seniority-zero wavefunction-based methods to model different types of non-covalent interactions, such as hydrogen bonds, dispersion, and mixed non-covalent interactions as well as prototypical…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
Anderson localization is a single particle localization phenomena in disordered media that is accompanied by an absence of diffusion. Spin-orbit coupling (SOC) describes an interaction between a particle's spin and its momentum that…
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
We explore different variants of the random phase approximation (RPA) to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…