Related papers: Predictive GW calculations using plane waves and p…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
The $GW$ approximation is a widely used framework for studying correlated materials, but it struggles with certain limitations, such as its inability to explain pseudogap phenomena. To overcome these problems, we propose a systematic…
Hedin's $GW$ approximation to the electronic self-energy has been impressively successful to calculate quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly…
We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…
Expressions for the gravitational wave (GW) energy flux and center-of-mass energy of a compact binary are integral building blocks of post-Newtonian (PN) waveforms. In this paper, we compute the GW energy flux and GW frequency derivative…
We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…
We study small field models of inflation, which, against previous expectations, yield significant Gravitational Wave (GW) signal while reproducing other measured observable quantities in the Cosmic Microwave Background (CMB). We numerically…
We approximate given potentials by means of the specially introduced reference potentials. On the one hand their parameters may be easily found from the usual WKB integral for the given potential; on the other hand they allow a simple…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
Pulsar timing arrays (PTAs) are searching for nanohertz-frequency gravitational waves (GWs) through cross-correlation of pulse arrival times from a set of radio pulsars. PTAs have relied upon a frequency-shift formula of the pulse, where…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
We present first-principles calculations of the impact ionization rate (IIR) in the $GW$ approximation ($GW$A) for semiconductors. The IIR is calculated from the quasiparticle (QP) width in the $GW$A, since it can be identified as the decay…
One of the most important issues in an inflationary theory as standard or quintessential inflation is the mechanism to reheat the universe after the end of the inflationary period in order to match with the Hot Big Bang universe. In…
We analyze in detail the error that arises from the linearization in linearized augmented-plane-wave (LAPW) basis functions around predetermined energies $E_l$ and show that it can lead to undesirable dependences of the calculated results…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…
It is necessary to employ quasi-particle calculations to correct band gap problems in LDA. As an expedient way for the reliable but massive GWA, Quasi-Particle-LDA (QPLDA) is proposed by several authors, where the total computational cost…
Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…
The derivative expansion method has been used to solve the semiclassical kinetic equations of quark-gluon plasma (QGP). The nonlinear spatial damping rate, the imaginary part of the wave vector, for the longitudinal secondary color waves in…
In recent years, half precision floating-point arithmetic has gained wide support in hardware and software stack thanks to the advance of artificial intelligence and machine learning applications. Operating at half precision can…
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…