Efficient computation of optical excitations in two-dimensional materials with the Xatu code

DOI10.1016/J.CPC.2023.109001MaRDI QIDQ6178494zbMATH OpenOpenAlexFDO

Authors Alejandro José Uría-Álvarez, Juan José Esteve-Paredes, M. A. García-Blázquez, Juan José Palacios

Publication date 16 January 2024

Published in Computer Physics Communications (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://arxiv.org/abs/2307.01572

zbMATH Keywords

Bethe-Salpeter equationexcitonlocalized orbitalsmany-body physicsopticstight-binding

Mathematics Subject Classification ID

Localization and associative Noetherian rings (16P50) Estimates of eigenvalues in context of PDEs (35P15) Spectrum, resolvent (47A10) Orbital mechanics (70M20) Quantum computation (81P68) Nonselfadjoint operator theory in quantum theory including creation and destruction operators (81Q12) Other elementary particle theory in quantum theory (81V25) Atomic physics (81V45) Many-body theory; quantum Hall effect (81V70) Quantum optics (81V80) Statistical mechanics of semiconductors (82D37) Computational density functional analysis in statistical mechanics (82M36)

Abstract: Here we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density funcional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods.

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Cites work

• Dielectric Constant with Local Field Effects Included
• Quantum Theory of the Dielectric Constant in Real Solids
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• WanTiBEXOS: a Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids

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