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

• Main Authors: Banerjee, Samragni, Sokolov, Alexander Yu
• Format: Journal Article
• Language: English
• Published: 27-07-2022
• Subjects: Physics - Chemical Physics; Physics - Computational Physics; Physics - Materials Science
• DOI: 10.48550/arxiv.2205.14763

J. Chem. Theory Comput. 2022, 18, 5337-5348 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).