Related papers: All electron GW with linearized augmented plane wa…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation…
We present a detailed calculation of the electronic structure of SrVO$_{3}$ based on the GW+DMFT method. We show that a proper inclusion of the frequency-dependent Hubbard U and the nonlocal self-energy via the GW approximation, as well as…
By recasting the non-linear frequency-dependent $GW$ quasiparticle equation into a linear eigenvalue problem, we explain the appearance of multiple solutions and unphysical discontinuities in various physical quantities computed within the…
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…
This paper presents a weak Galerkin (WG) finite element method for linear elasticity on general polygonal and polyhedral meshes, free from convexity constraints, by leveraging bubble functions as central analytical tools. The proposed…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
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'…
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the $GW$ approximation. We show that the problem of the existence of multiple quasiparticle solutions in the (perturbative) one-shot $GW$ method and its…
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G0W0, through partial…
The ground-state many-body electron momentum density, which can be probed by x-ray Compton scattering, holds insights into the electronic structure of materials. Comparisons between the measured so-called Compton profiles and the…
We consider theoretically the electron--electron interaction induced exchange-correlation effects in the lowest subband of a quasi-one-dimensional GaAs quantum wire structures. We calculate, within the leading order dynamical screening…
We propose an approach for the ab initio calculation of materials with strong electronic correlations which is based on all local (fully irreducible) vertex corrections beyond the bare Coulomb interaction. It includes the so-called GW and…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
We calculate the single-particle excitation spectrum and the Landau Fermi liquid parameters for the archetypal model of solids, the three-dimensional uniform electron gas, with the numerically exact variational diagrammatic Monte Carlo…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…