Related papers: Efficient implementation of the GW approximation w…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
We present an implementation of all-electron density-functional theory for massively parallel GPGPU-based platforms, using localized atom-centered basis functions and real-space integration grids. Special attention is paid to domain…
The optimized single-particle wave functions contained in the parameters of the Hubbard model (t and U) were determined for an infinite atomic chain. In effect, the electronic properties of the chain as a function of interatomic distance R…
The \emph{GW} approximation takes into account electrostatic self-interaction contained in the Hartree potential through the exchange potential. However, it has been known for a long time that the approximation contains self-screening error…
In this short paper, the authors report a new computational approach in the context of Density Functional Theory (DFT). It is shown how it is possible to speed up the self-consistent cycle (iteration) characterizing one of the most…
We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117, 211 (1999)) for the calculation of self-energies and related…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
In this paper, we address the theoretical resolution of the Vlasov-Gauss system from the linear regime to the strongly nonlinear one, when significant trapping has occurred. The electric field is that of a sinusoidal electron plasma wave…
We present a quasiparticle self-consistent $GW$ (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling…
Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
We proposed a distributed approximating functional method for efficiently describing the electronic dynamics in atoms and molecules in the presence of the Coulomb singularities, using the kernel of a grid representation derived by using the…
In the present work, strong approximation errors are analyzed for both the spatial semi-discretization and the spatio-temporal fully discretization of stochastic wave equations (SWEs) with cubic polynomial nonlinearities and additive…
We demonstrate a highly efficient GPU implementation of the Wannier interpolation of electron-phonon matrix elements in the EPW code. Building on a systematic analysis of the computational complexity of the algorithm for electron-phonon…
Certain energy-conservative Galerkin discretizations for nonlinear dispersive wave equations have revealed an unusual convergence behavior: optimal convergence is attained when continuous Lagrange finite element spaces of odd polynomial…
Pulsar timing array (PTA) is expected to detect gravitational wave background (GWB) in the nanohertz band within the next decade. This provides an opportunity to test the gravity theory and cosmology. A typical data analysis method to…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…