Related papers: Efficient implementation of the GW approximation w…
As ground-based gravitational-wave (GW) detectors improve in sensitivity, gravitational-wave background (GWB) signals will progressively become detectable. Currently, searches for the GWB model the signal as a power law; however, deviations…
The electron self-energy of the t1u states in A3C60 (A=K, Rb) is calculated using the so-called GW approximation. The calculation is performed within a model which considers the t1u charge carrier plasmon at 0.5 eV and takes into account…
We present a diagrammatic approach to construct self-energy approximations within many-body perturbation theory with positive spectral properties. The method cures the problem of negative spectral functions which arises from a…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
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…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…
We present a fully iterative adaptive algorithm for the numerical minimization of strongly convex energy functionals in Hilbert spaces. The proposed approach, which we first present in abstract form, generates a hierarchical sequence of…
We calculate the complete O(alpha) electroweak radiative corrections to e+e- --> WW --> 4f in the electroweak Standard Model in the double-pole approximation. We give analytical results for the non-factorizable virtual corrections and…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
Many high power electronic devices operate in a regime where the current they draw is limited by the self-fields of the particles. This space-charge-limited current poses particular challenges for numerical modeling where common techniques…
We analyze a data set comprising 370 GW band structures composed of 61716 quasiparticle (QP) energies of two-dimensional (2D) materials spanning 14 crystal structures and 52 elements. The data results from PAW plane wave based one-shot…
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…
The generalized regularized long wave (GRLW) equation has been developed to model a variety of physical phenomena such as ion-acoustic and magnetohydrodynamic waves in plasma, nonlinear transverse waves in shallow water and phonon packets…
An adaptive modified weak Galerkin method (AmWG) for an elliptic problem is studied in this paper, in addition to its convergence and optimality. The modified weak Galerkin bilinear form is simplified without the need of the skeletal…
We study the spectral function of the homogeneous electron gas using many-body perturbation theory and the cumulant expansion. We compute the angle-resolved spectral function based on the GW approximation and the `GW plus cumulant'…
The use of Green's function in quantum many-body theory often leads to nonlinear eigenvalue problems, as Green's function needs to be defined in energy domain. The $GW$ approximation method is one of the typical examples. In this article,…
The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate…
The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…