[Submitted on 17 Sep 2022 (v1), last revised 3 Dec 2022 (this version, v2)]
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
Authors:F Marsusi, E. Mostaani, N. D. Drummond
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.
Subjects: Materials Science (cond-mat.mtrl-sci); Quantum Gases (cond-mat.quant-gas); Quantum Physics (quant-ph)
Journal reference: Phys. Rev. A 106, 062822 (2022)
Related DOI: https://doi.org/10.1103/PhysRevA.106.062822
From: Neil Drummond [view email]
[v1] Sat, 17 Sep 2022 10:00:33 UTC (634 KB)
[v2] Sat, 3 Dec 2022 06:36:49 UTC (722 KB)
cond-mat.quant-gas