Related papers: $GW$ vertex corrected calculations for molecular s…
An outline is given of an extended perturbative solution of Euclidean QCD which systematically accounts for a class of nonperturbative effects, while allowing renormalization by the perturbative counterterms. Proper vertices Gamma are…
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…
Due to the infinite summation of bubble diagrams, the $GW$ approximation of Green's function perturbation theory has proven particularly effective in the weak correlation regime, where this family of Feynman diagrams is important. However,…
A GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two independent effective mass parameters. A…
This paper presents a new and efficient numerical algorithm for the biharmonic equation by using weak Galerkin (WG) finite element methods. The WG finite element scheme is based on a variational form of the biharmonic equation that is…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
A basic concept to calculate physical features of non-ideal plasmas, such as optical properties, is the spectral function which is linked to the self-energy. We calculate the spectral function for a non-relativistic hydrogen plasma in…
Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0W^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a…
The Gromov-Wasserstein (GW) distance quantifies discrepancy between metric measure spaces and provides a natural framework for aligning heterogeneous datasets. Alas, as exact computation of GW alignment is NP hard, entropic regularization…
The fully self-consistent GW approximation is an established method for electronic structure calculations. Its most serious deficiency is known to be an incorrect prediction of the dielectric response. In this work we examine the GW…
We present an extension of the quasiparticle self-consistent $GW$ approximation (QS$GW$) [Phys. Rev. B, 76 165106 (2007)] to include vertex corrections in the screened Coulomb interaction $W$. This is achieved by solving the Bethe-Salpeter…
The generator coordinate method (GCM) casts the wavefunction as an integral over a weighted set of non-orthogonal single determinantal states. In principle this representation can be used like the configuration interaction (CI) or shell…
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…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…
This article is devoted to computing the eigenvalue of the Laplace eigenvalue problem by the weak Galerkin (WG) finite element method with emphasis on obtaining lower bounds. The WG method is on the use of weak functions and their weak…
A seminal technique of theoretical physics called Wick's theorem interprets the Gaussian matrix integral of the products of the trace of powers of Hermitian matrices as the number of labelled maps with a given degree sequence, sorted by…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
A new weak Galerkin (WG) finite element method for solving the biharmonic equation in two or three dimensional spaces by using polynomials of reduced order is introduced and analyzed. The WG method is on the use of weak functions and their…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…