Quantum states of confined hydrogen plasma species: Monte Carlo calculations

Longo, Gaia Micca; Longo, S.; Giordano, D.

doi:10.1088/0963-0252/24/6/065019

Cited by 11 publications

(16 citation statements)

References 41 publications

(44 reference statements)

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“…Reference [50] investigates the molecular ion inside padded prolate spheroidal cavities with arbitrary nuclear positions. References [51,52] by the same authors investigate the spherically confined molecular ion in the 2 Σ + g and 2 Σ + u states, and in the 2 Π g and the 2 Π u states, respectively, using the Monte Carlo approach.…”

Section: Discussion and Concluding Remarksmentioning

confidence: 99%

“…"Quantum states of confined hydrogen plasma species: Monte Carlo calculations" [52] implements the diffusion Monte Carlo method with symmetry-based state selection to calculate the excited states 2 Π u and 2 Π g of H + 2 ions under spherical confinement. Special solutions are employed, permitting to obtain satisfactory results with rather simple native code.…”

Section: Diatomic Hydrogen-like Ion and Neutral Molecules And Two-elmentioning

confidence: 99%

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Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Koo

2018

Rev. Mex. Fís.

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This review article has the antecedents of Jaskolski’s 1996 Physics Report Confined Many-electron Systems , the fifteen chapters on the Theory of Confined Quantum Systems in Vols. 57 and 58 of 2009 Advances in Quantum Chemistry, and the nine chapters of the 2014 Monograph “Electronic Structure of Confined Quantum Atoms and Molecules”. In this contribution the last two sets of reviews are taken as the points of reference to illustrate some advances in several lines of research in the elapsed periods. The recent progress is illustrated on the basis of a selection of references from the literature taking into account the confined quantum systems, the confining environments and their modelings; their properties and processes, emphasizing the changes due to the confinement; the methods of analysis and solutions, their results including confiability and accuracy; as well as applications in other areas. The updated and current works of the Reviewer are also presented. The complementary words in the title apply to the simplest atom in its free configuration and to the harmonic oscillator quantum dot because they admit more exact solutions than the number of their degrees of freedom; and to their many-electron and confined counterparts, due to their additional interactions and changes in boundary conditions.

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Section: Discussion and Concluding Remarksmentioning

confidence: 99%

Section: Diatomic Hydrogen-like Ion and Neutral Molecules And Two-elmentioning

confidence: 99%

Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Koo

2018

Rev. Mex. Fís.

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“…We found that the lowest excited states of the + H 2 molecule (the ∑ u , ∏ g and ∏ u ones) in spherical confinement conditions have potential energy surfaces (PESs) similar to those of the ground state, even if, without confinement, they are repulsive states (figures 1(a), (b)) (Micca Longo et al 2015aLongo et al , 2015b. The energy reference of any curve in figure 2(b) is the same and has been chosen in such a way that, asymptotically at = +¥ d , the energy of the unconfined system H(1s)+H + is equal to zero.…”

Section: Introductionmentioning

confidence: 99%

“…On this basis, in recent years we have developed a suite of DMC codes designed for the study of hydrogen-based and nano species confined by infinite potential wells of various geometries (Micca Longo et al 2015a, 2015b, 2015c, Longo et al 2018. In contrast with previous Monte Carlo calculations (Sarsa and Le Sech 2012), our programs do not employ analytic guess wavefunctions to reduce variance by the importance sampling technique.…”

Section: Introductionmentioning

confidence: 99%

Stochastic models of systems for Nanotechnology: from micro to macro scale

Longo

Hassouni

et al. 2021

Nanotechnology

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Computer modeling technique based on the theory of stochastic processes have been used in order to provide a realistic simulation of the behavior of nanoscopic systems, related in particular to plasma reactors in microelectronic device production. Basing on decades of experience, we show here, with new results, that the universality of such methods allows the development of codes with the highest reusability and versatility, crossing the barrier of scale. At the smallest scale, the quantum calculation of the potential energy surface and spectroscopic properties of hydrogen species under nanoconfinement conditions display the effects due to the dimension and the symmetry of the confining potential well. Nanoparticles dispersed as aerosol in plasma feature strong fluctuations in temperature and charge which may affect the processing of silicon wafers. At the macroscopic scale, using a stochastic solution of transport equations, it is possible to describe laboratory or industrial systems for the production or treatment of nanomaterials, also exploiting the analogy between neutral particle transport and radiative transfer and information obtained by molecular simulations. These findings are relevant in the control of solid-particle contamination in the manufacture of electronic components and in other fields.

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“…Two cases of study are presented: the first one with the hydrogen nucleus fixed at the center of the confining sphere, the second one with the nucleus placed in different positions along the x axis, and in particular the equilibrium one. Using a direct calculation method based on diffusion Monte Carlo (DMC) [46][47][48], we will consider strong electric fields and different positions of the nucleus, especially the one that corresponds to the minimum overall energy, taking into account both the ground and excited states, 1s and 2p.…”

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confidence: 99%

Static field ionization of the spherically confined hydrogen atom

Micca Longo,

Giordano,

Longo

2023

Int J of Quantum Chemistry

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The ionization of the hydrogen atom confined in a spherical potential well and subjected to a static electric field is studied, using the diffusion Monte Carlo (DMC) method. Atomic ionization within a potential well is found to be a stationary, gradual, and reversible process. The value of the electric field at the onset of ionization is of the order of 0.1 atomic units, and depends on the symmetry of the atomic wave function and on the confinement dimension. By decreasing the confinement sphere, the difference between the bound and ionized states disappears, showing that strict confinement leads to pressure ionization of the atom. The off‐center case is studied characterizing the potential energy surface (PES), and the transition between field‐induced and pressure‐induced ionization is confirmed. Except for very weak fields, the minimum of the PES is reached when the proton is in contact with the boundary of the well.

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Quantum states of confined hydrogen plasma species: Monte Carlo calculations

Cited by 11 publications

References 41 publications

Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Recent progress in confined atoms and molecules: Superintegrability and symmetry breakings

Stochastic models of systems for Nanotechnology: from micro to macro scale

Static field ionization of the spherically confined hydrogen atom

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