Related papers: GW space-time method: Energy band-gap of solid hyd…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the corresponding bulk materials. To this end, we establish a combination of…
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…
The ability to control the size of the electronic bandgap is an integral part of solid-state technology. Atomically-thin two-dimensional crystals offer a new approach for tuning the energies of the electronic states based on the interplay…
The vertex function ($\Gamma$) within the Green's function formalism encapsulates information about all higher-order electron-electron interaction beyond those mediated by density fluctuations. Herein, we present an efficient approach that…
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the microscopic dielectric function or the screened Coulomb…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
We present the mathematical and numerical theory for evanescent waves in subwavelength band gap materials. We begin in the one-dimensional case, whereby fully explicit formulas for the complex band structure, in terms of the capacitance…
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…
We calculate the one-electron Green's function of the 2D attractive Hubbard model by coupling the electrons to pair fluctuations. The latter are approximated by homogeneous amplitude fluctuations and phase correlations corresponding to the…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…
We study the electronic structure and thermoelectric properties of recently synthesized CoAsSb. The calculated bandgap becomes more accurate for increasingly-complex electronic structure methods: generalized gradient approximation, hybrid…
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature…
With a super-high-efficient numerical algorithm, we are able to self-consistently calculate the Green's function in the renormalized-ring-diagram approximation for a two-dimensional electron system with long-range Coulomb interactions. The…
This paper proposes a new Helmholtz decomposition based windowed Green function (HD-WGF) method for solving the time-harmonic elastic scattering problems on a half-space with Dirichlet boundary conditions in both 2D and 3D. The Helmholtz…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
We present a numerically stable Quantum Monte Carlo algorithm to calculate zero-temperature imaginary-time Green functions $ G(\vec{r}, \tau) $ for Hubbard type models. We illustrate the efficiency of the algorithm by calculating the…
We provide the formal extension of Hedin's GW equations for single-particle Green's functions with electron-electron interaction onto the Keldysh time-loop contour. We show an application of our formalism to the plasmon model of a core…
We apply the modified spin-wave theory with the constraint of zero staggered magnetization to investigate normal-state spectral and magnetic properties of the 2D t-J model in the paramagnetic state. A set of self-energy equations for hole…