Uncertainty estimates for theoretical atomic and molecular data

Chung, H.‐K.; Braams, Bastiaan J.; Bartschat, Klaus; Császár, Attila G.; Drake, G. W. F.; Kirchner, Tom; Kokoouline, Viatcheslav; Tennyson, Jonathan

doi:10.1088/0022-3727/49/36/363002

Cited by 82 publications

(72 citation statements)

References 233 publications

(355 reference statements)

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“…Even more general, atomic and molecular structure, electron-molecule, and heavy-particle collisions are addressed in ref. 11. In the latter work, particular emphasis is placed on estimating the uncertainty associated with theoretical predictions.…”

Section: Selected Recent Advances In Electron Collisions With Atoms Amentioning

confidence: 99%

Electron collisions with atoms, ions, molecules, and surfaces: Fundamental science empowering advances in technology

Bartschat

Kushner

2016

Proc. Natl. Acad. Sci. U.S.A.

108

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Electron collisions with atoms, ions, molecules, and surfaces are critically important to the understanding and modeling of low-temperature plasmas (LTPs), and so in the development of technologies based on LTPs. Recent progress in obtaining experimental benchmark data and the development of highly sophisticated computational methods is highlighted. With the cesium-based diode-pumped alkali laser and remote plasma etching of Si 3 N 4 as examples, we demonstrate how accurate and comprehensive datasets for electron collisions enable complex modeling of plasma-using technologies that empower our high-technology-based society.electron scattering | close coupling | ab initio | plasmas | kinetic modeling Electron collisions with atoms, ions, molecules, and surfaces are critically important to the understanding and the modeling of laboratory plasmas, astrophysical processes, lasers, and planetary atmospheres, to name just a few examples. In addition to the investigation of naturally occurring phenomena, electron collisions form the basis of a vast array of plasma-using technologies, which continue to empower our high-technology-based society (1). Atomic, molecular, and optical (AMO) physics, the field that encompasses electron-atom and electron-molecule collisions, has made tremendous contributions to our fundamental understanding of nature. Despite the field's longevity, breakthrough developments in atomic collisions continue to be made at the fundamental level of both experiment and theory. The Need for Atomic and Molecular DataIn low-temperature plasmas (LTPs), electron and ion collisions with otherwise unreactive gas and surfaces activate those atoms and molecules through forming excited states, ions, and radicals. Those activated species are then used in applications ranging from microelectronics fabrication (2) to human healthcare (3). The most basic, necessary, and first step in the development of those technologies is the electron or ion impact with the initially unreactive species to produce the activated species. As a result, fundamental AMO physics is closely and beneficially connected to technology development.Examples of experimental progress in advancing the knowledge base for LTPs include, but are certainly not limited to, the "magnetic angle changer" (MAC) (4) and the so-called "reaction microscope" (RM) (5). The MAC makes it possible to carry out measurements of electron impact cross sections in angular regimes that were previously inaccessible because of geometric limitations due to the position of the electron gun. Furthermore, taking advantage of dramatic improvements in detector technology and fast electronics, the RM has enabled unparalleled detailed studies of electron-atom and electron-molecule collision processes over a wide range of parameters (energies, angles), and so provided an extensive database to test theory.At the same time, theoretical and particularly computational advances have made the calculation of data for atomic/molecular structure as well as electron collision processes both r...

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Section: Selected Recent Advances In Electron Collisions With Atoms Amentioning

confidence: 99%

Electron collisions with atoms, ions, molecules, and surfaces: Fundamental science empowering advances in technology

Bartschat

Kushner

2016

Proc. Natl. Acad. Sci. U.S.A.

108

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“…Since this has typically not been done in the past, there is a need for a paradigm shift in best practises for the field, now called uncertainty quantification (UQ) (for a recent discussion, see Ref. [19]). The participants were H.-K. Chung (IAEA), Gordon Drake (U. Windsor), Viatcheslav Kokoouline (U.…”

Section: Summary Of Contributionsmentioning

confidence: 99%

Atomic and Molecular Data and their Applications

et al. 2018

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Abstract. This topical issue on Atomic and molecular data and their applications was motivated by the 10th International Conference on Atomic and Molecular Data (ICAMDATA 2016), which was held from September 26 to 29, 2016 in Gunsan, Republic of Korea. The topics of this issue reflect those of the conference program. The scientific papers in the topical issue cover the fields of atomic and molecular structure, radiative transitions, scattering processes, data base development, and the applications of atomic and molecular data to plasma modeling.

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“…124 For reliable results, it is essential that dipole moment surfaces are smooth 122,151 and that reliable surfaces can only be obtained by using very extensive grids of points. 22 An uncertainty quantification procedure 10 has been developed for transition intensity calculations based on calculations with multiple PES and DMS. 148 I would expect the use of this procedure to become more widespread.…”

Section: Transition Intensitiesmentioning

confidence: 99%

“…In this context, I note that if one is providing computed data for use in models or other applications, then it should also be incumbent on the provider to also supply some estimated associated uncertainty of these data. 9,10 The perspective will also mention some key areas in small molecule spectroscopy where high accuracy remains a distant goal.…”

Section: Introductionmentioning

confidence: 99%

Perspective: Accurate ro-vibrational calculations on small molecules

Tennyson

2016

The Journal of Chemical Physics

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In what has been described as the fourth age of quantum chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of high accuracy demanded by comparison with spectroscopy. In this perspective, I will discuss the current state-of-the-art which, for example, shows that these calculations are increasingly competitive with measurements or, indeed, replacing them and thus becoming the primary source of data on key processes. To achieve this accuracy ab initio requires consideration of small effects, routinely ignored in standard calculations, such as those due to quantum electrodynamics. Variational calculations are being used to generate huge lists of transitions which provide the input for models of radiative transport through hot atmospheres and to fill in or even replace measured transition intensities. Future prospects such as the study of molecular states near dissociation, which can provide a link with low-energy chemical reactions, are discussed. Published by AIP Publishing. [http://dx

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Uncertainty estimates for theoretical atomic and molecular data

Cited by 82 publications

References 233 publications

Electron collisions with atoms, ions, molecules, and surfaces: Fundamental science empowering advances in technology

Electron collisions with atoms, ions, molecules, and surfaces: Fundamental science empowering advances in technology

Atomic and Molecular Data and their Applications

Perspective: Accurate ro-vibrational calculations on small molecules

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