Non-Dyson Algebraic Diagrammatic Construction Theory for Charged Excitations in Solids

TL;DR

This paper introduces a novel non-Dyson algebraic diagrammatic construction approach for charged excitations in solids, enabling efficient and accurate calculations of electronic properties and ground-state characteristics of crystalline materials.

Contribution

It presents the first implementation of EA/IP-ADC for solids and applies it to compute quasiparticle band structures, band gaps, and ground-state properties with controlled approximations.

Findings

EA/IP-ADC accurately predicts band structures and gaps.

The method has computational cost similar to ground-state MP2.

First-ever periodic MP3 calculations of crystalline ground-state properties.

Abstract

We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar to the ground-state M{\o}ller-Plesset perturbation theory, enabling efficient calculations of a variety of crystalline excited-state properties (e.g., band structure, band gap, density of states) sampled in the Brillouin zone. We use EA/IP-ADC to compute the quasiparticle band structures and band gaps of several materials (from large-gap atomic and ionic solids to small-gap semiconductors) and analyze the errors of EA/IP-ADC approximations up to the third order in perturbation theory. Our work also reports the first-ever calculations of ground-state properties (equation-of-state and lattice constants) of three-dimensional crystalline systems using a periodic implementation of third-order M{\o}ller-Plesset perturbation theory (MP3).