Related papers: Local Self-Energy Approach For Electronic Structur…
The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show…
An enhanced static approximation for the electron self energy operator is proposed for efficient calculation of quasiparticle energies. Analysis of the static COHSEX approximation originally proposed by Hedin shows that most of the error…
We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We present a method for calculating the kinetic energy of localised functions represented on a regular real space grid. This method uses fast Fourier transforms applied to restricted regions commensurate with the simulation cell and is…
We present a simple implementation of the dynamical mean-field theory approach to the electronic structure of strongly correlated materials. This implementation achieves full self-consistency over the charge density, taking into account…
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation,…
Self-energy-functional theory is a formal framework which allows to derive non-perturbative and thermodynamically consistent approximations for lattice models of strongly correlated electrons from a general dynamical variational principle.…
We present results on the self-energy correction to the energy levels of hydrogen and hydrogenlike ions. The self energy represents the largest QED correction to the relativistic (Dirac-Coulomb) energy of a bound electron. We focus on the…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
We revisit the three-body problem in quantum mechanics in two and three dimensions, generating both exact eigenvalues and eigenvectors of the Hamiltonian and a series of approximate solutions as calculated with a variety of different…
The quantum properties of localized finite energy solutions to classical Euler-Lagrange equations are investigated using the method of collective coordinates. The perturbation theory in terms of inverse powers of the coupling constant $g$…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
This paper generalizes the earlier work on the energy-based discontinuous Galerkin method for second-order wave equations to fourth-order semilinear wave equations. We first rewrite the problem into a system with a second-order spatial…
The Hubbard model is implemented in real-space Green's function calculations of x-ray spectra using an effective self-energy adapted from the LSDA+U method of Anisimov et al. This self-energy consists of an energy-dependent many-pole…
Supercell models are often used to calculate the electronic structure of local perturbations from the ideal periodicity in the bulk or on the surface of a crystal or in wires. When the defect or adsorbent is charged, a jellium counter…