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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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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; Mostaani, Elaheh; Drummond, Neil.
In: Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 106, No. 6, 062822, 23.12.2022.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

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Marsusi F, Mostaani E, Drummond N. 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. 2022 Dec 23;106(6):062822. doi: 10.1103/PhysRevA.106.062822

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@article{cc589cd017614f41b0e76484bb8555f4,
title = "Quantum Monte Carlo study of three-dimensional Coulomb complexes: Trions and biexcitons, hydrogen molecules and ions, helium hydride cations, and positronic and muonic complexes",
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.",
author = "Farah Marsusi and Elaheh Mostaani and Neil Drummond",
note = "{\textcopyright} 2022 American Physical Society ",
year = "2022",
month = dec,
day = "23",
doi = "10.1103/PhysRevA.106.062822",
language = "English",
volume = "106",
journal = "Physical Review A - Atomic, Molecular, and Optical Physics",
issn = "1050-2947",
publisher = "American Physical Society",
number = "6",

}

RIS

TY - JOUR

T1 - Quantum Monte Carlo study of three-dimensional Coulomb complexes

T2 - Trions and biexcitons, hydrogen molecules and ions, helium hydride cations, and positronic and muonic complexes

AU - Marsusi, Farah

AU - Mostaani, Elaheh

AU - Drummond, Neil

N1 - © 2022 American Physical Society

PY - 2022/12/23

Y1 - 2022/12/23

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevA.106.062822

DO - 10.1103/PhysRevA.106.062822

M3 - Journal article

VL - 106

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

SN - 1050-2947

IS - 6

M1 - 062822

ER -