Related papers: Linearized self-consistent quasiparticle GW method…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
The quasilinear theory describes the resonant interaction between particles and waves with two coupled equations: one for the evolution of the particle probability density function(\textit{pdf}), the other for the wave spectral energy…
In this work, we implement a new London equation module for superconductivity in the GPU-enabled ARTEMIS framework, and couple it to a finite-difference time-domain solver for Maxwell's equations. We apply this two-fluid approach to model a…
In a time-harmonic setting, we show for heterogeneous acoustic and homogeneous electromagnetic wavesguides stability estimates with the stability constant depending linearly on the length $L$ of the waveguide. These stability estimates are…
A weak Galerkin (WG) finite element method without stabilizers was introduced in [J. Comput. Appl. Math., 371 (2020). arXiv:1906.06634] on polytopal mesh. Then it was improved in [arXiv:2008.13631] with order one superconvergence. The goal…
An efficient basis set for products of all-electron wave functions is proposed, which comprises plane waves defined over the entire unit cell and orbitals confined to small non-overlapping spheres. The size of the set and the basis…
This paper introduces an auto-stabilized weak Galerkin (WG) finite element method with a built-in stabilizer for Poisson equations. By utilizing bubble functions as a key analytical tool, our method extends to both convex and non-convex…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
In this paper we present an application of the use of autocopulas for modelling financial time series showing serial dependencies that are not necessarily linear. The approach presented here is semi-parametric in that it is characterized by…
The self-consistent GW band gaps are known to be significantly overestimated. We show that this overestimation is, to a large extent, due to the neglect of the contribution of the lattice polarization to the screening of the…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
In some newly discovered materials the ratio of phonon to electron energies is no longer small. We have investigated the basement of the recently proposed gauge-invariant self-consistent method and found conditions of its applicability.
Quantum simulation is one of the methods that have been proposed and used in practice to bypass computational challenges in the investigation of lattice gauge theories. While most of the proposals rely on truncating the infinite dimensional…
The $GW$ approximation has become a method of choice for predicting quasiparticle properties in solids and large molecular systems, owing to its favorable accuracy-cost balance. However, its accuracy is the result of a fortuitous…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the…
We report on the importance of GW self-energy corrections for the electronic structure of light actinides in the weak-to-intermediate coupling regime. Our study is based on calculations of the band structure and total density of states of…
Quasi-phase-matching (QPM) is a widely adopted technique for mitigating stringent momentum conservation in nonlinear optical processes such as second-harmonic generation (SHG). It effectively compensates for the phase velocity mismatch…
In this paper, we show new algorithms, hardness results and applications for $\sf{S|LWE\rangle}$ and $\sf{C|LWE\rangle}$ with real Gaussian, Gaussian with linear or quadratic phase terms, and other related amplitudes. Let $n$ be the…
A novel self-consistent implementation of Hedin's GW perturbation theory is introduced. This finite-temperature method uses Hartree-Fock wave functions to represent Green's function. GW equations are solved with full potential linear…