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

Marsusi, Farah and Mostaani, Elaheh and Drummond, Neil (2022) Quantum Monte Carlo study of three-dimensional Coulomb complexes:Trions and biexcitons, hydrogen molecules and ions, helium hydride cations, and positronic and muonic complexes. Physical Review A - Atomic, Molecular, and Optical Physics, 106 (6). ISSN 1050-2947

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Abstract

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.

Item Type:
Journal Article
Journal or Publication Title:
Physical Review A - Atomic, Molecular, and Optical Physics
Additional Information:
© 2022 American Physical Society
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/3100/3107
Subjects:
ID Code:
184494
Deposited By:
Deposited On:
24 Jan 2023 10:15
Refereed?:
Yes
Published?:
Published
Last Modified:
24 Jan 2023 10:15