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

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 Møller-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 Møller-Plesset perturbation theory (MP3).

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Cited by in corpus (5)

• Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism
• Algebraic Diagrammatic Construction Theory for Simulating Charged Excited States and Photoelectron Spectra
• Inverse Volume Scaling of Finite-Size Error in Periodic Coupled Cluster Theory
• Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
• Core-Ionized States and X-ray Photoelectron Spectra of Solids From Periodic Algebraic Diagrammatic Construction Theory