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Quantum Monte Carlo study of three-dimensional Coulomb complexes: Trions and biexcitons, hydrogen molecules and ions, helium hydride cations, and positronic and muonic complexes

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Article number062822
<mark>Journal publication date</mark>23/12/2022
<mark>Journal</mark>Physical Review A - Atomic, Molecular, and Optical Physics
Issue number6
Number of pages17
Publication StatusPublished
<mark>Original language</mark>English


Three-dimensional (3D) excitonic complexes influence the optoelectronic properties of bulk semiconductors. More generally, correlated few-particle molecules and ions, held together by pairwise Coulomb potentials, play a fundamental role in a variety of fields in physics and chemistry. Based on statistically exact diffusion quantum Monte Carlo calculations, we have studied excitonic three- and four-body complexes (trions and biexcitons) in bulk 3D semiconductors, as well as a range of small molecules and ions in which the nuclei are treated as quantum particles on an equal footing with the electrons. We present interpolation formulas that predict the binding energies of these complexes, either in bulk semiconductors or in free space. By evaluating pair distribution functions within quantum Monte Carlo simulations, we examine the importance of harmonic and anharmonic vibrational effects in small molecules.

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© 2022 American Physical Society