Related papers: Ab initio calculations with the dynamical vertex a…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
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…
Precise and accurate predictions of the two-dimensional (2D) material's fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, evaluated the predictivity of the GW approach in its several…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
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…
Ab initio instanton rate theory is a computational method for rigorously including tunnelling effects into calculations of chemical reaction rates based on a potential-energy surface computed on the fly from electronic-structure theory.…
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…
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…
Inverse electromagnetic design has emerged as a way of efficiently designing active and passive electromagnetic devices. This maturing strategy involves optimizing the shape or topology of a device in order to improve a figure of merit--a…
Despite its success in the study of spectroscopic properties, the $GW$ method presents specific methodological challenges when applied to systems with metallic screening. Here, we present an efficient and fully ab-initio implementation for…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
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…
We show that the equations underlying the $GW$ approximation have a large number of solutions. This raises the question: which is the physical solution? We provide two theorems which explain why the methods currently in use do, in fact,…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
The strongly coupled electron liquid provides a unique opportunity to study the complex interplay of strong coupling with quantum degeneracy effects and thermal excitations. To this end, we carry out extensive \textit{ab initio} path…
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…