Ab Initio Calculations in Atomic, Molecular, and Optical Physics: A Tribute to Barry Irwin Schneider

A special issue of Atoms (ISSN 2218-2004).

Deadline for manuscript submissions: 18 June 2025 | Viewed by 4172

Special Issue Editor


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Guest Editor
Department of Physics, University of Central Florida, Orlando, FL 32816, USA
Interests: attosecond physics; strong-field physics; molecular dynamics

Special Issue Information

Dear Colleagues,

The development of ab initio methods is paramount for the theoretical description of atomic and molecular structures, and the interactions of such targets with other particles and fields. In recent years, many novel ab initio techniques have been developed to improve these calculations, thereby paving the way for new studies and applications that may support a plethora of experimental studies.

This Special Issue of Atoms, entitled "Ab Initio Calculations in Atomic, Molecular, and Optical Physics: A Tribute to Barry Irwin Schneider", aims to collect papers (original articles and reviews) that focus on current advancements in ab initio calculations and their applications in the fields of atomic, molecular, and optical physics. At the same time, we decided to make it a tribute to our dear colleague, Barry I. Schneider, who passed away on 3 July 2024.

Research topics may include (but are not limited to) the following:

  • Atomic and molecular structures, including atoms and molecules in static fields;
  • Electron–atom, electron–ion, and electron–molecule collisions;
  • Molecular dynamics (dissociation, vibrational excitation, etc.);
  • Atomic and molecular photoionization;
  • Attosecond and strong field processes in atoms and molecules.

We are excited to receive your contributions.

Dr. Nicolas Douguet
Guest Editor

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Keywords

  • atomic and molecular structure
  • electron-atom and electron-molecule scattering
  • ultrafast physics
  • molecular spectroscopy
  • strong-field physics

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Published Papers (4 papers)

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Research

5 pages, 278 KiB  
Article
Benchmark Calculations for Near-Threshold Electron-Impact Excitation of the (1s3s)3,1S States of Helium
by Klaus Bartschat, Igor Bray and Dmitry V. Fursa
Atoms 2025, 13(4), 27; https://doi.org/10.3390/atoms13040027 - 31 Mar 2025
Viewed by 226
Abstract
We revisit the current status of high-precision calculations for electron-impact excitation of the (1s3s)3,1S states in helium in the low-energy near-threshold regime that is characterized by a large number of resonance features. Having noticed [...] Read more.
We revisit the current status of high-precision calculations for electron-impact excitation of the (1s3s)3,1S states in helium in the low-energy near-threshold regime that is characterized by a large number of resonance features. Having noticed discrepancies between predictions from two previous large-scale calculations for this problem, we report new results and make recommendations regarding the absolute cross-sections that should be used in modeling applications. Full article
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19 pages, 495 KiB  
Article
State-Selective Double Photoionization of Atomic Carbon and Neon
by Frank L. Yip
Atoms 2024, 12(12), 70; https://doi.org/10.3390/atoms12120070 - 16 Dec 2024
Viewed by 848
Abstract
Double photoionization (DPI) allows for a sensitive and direct probe of electron correlation, which governs the structure of all matter. For atoms, much of the work in theory and experiment that informs our fullest understanding of this process has been conducted on helium, [...] Read more.
Double photoionization (DPI) allows for a sensitive and direct probe of electron correlation, which governs the structure of all matter. For atoms, much of the work in theory and experiment that informs our fullest understanding of this process has been conducted on helium, and efforts continue to explore many-electron targets with the same level of detail to understand the angular distributions of the ejected electrons in full dimensionality. Expanding on previous results, we consider here the double photoionization of two 2p valence electrons of atomic carbon and neon and explore the possible continuum states that are connected by dipole selection rules to the coupling of the outgoing electrons in 3P, 1D, and 1S initial states of the target atoms. Carbon and neon share these possible symmetries for the coupling of their valence electrons. Results are presented for the energy-sharing single differential cross section (SDCS) and triple differential cross section (TDCS), further elucidating the impact of the initial state symmetry in determining the angular distributions that are impacted by the correlation that drives the DPI process. Full article
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12 pages, 456 KiB  
Article
Mutual Neutralization in Collisions of Li+ with O
by Åsa Larson and Ann E. Orel
Atoms 2024, 12(12), 61; https://doi.org/10.3390/atoms12120061 - 28 Nov 2024
Viewed by 596
Abstract
The total and differential cross-sections and final state distribution for mutual neutralization in collisions of Li+ with O were calculated using an ab initio quantum mechanical approach based on potential energy curves and non-adiabatic coupling elements computed with the multi-reference configuration [...] Read more.
The total and differential cross-sections and final state distribution for mutual neutralization in collisions of Li+ with O were calculated using an ab initio quantum mechanical approach based on potential energy curves and non-adiabatic coupling elements computed with the multi-reference configuration interaction method. The final state distributions favored channels with excited oxygen states, indicating a strong effect of electron correlation, and the electron transfer could not be described by a simple one-electron exchange process. Full article
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15 pages, 3029 KiB  
Article
Efficient Time-Dependent Method for Strong-Field Ionization of Atoms with Smoothly Varying Radial Steps
by Nicolas Douguet, Mikhail Guchkov, Klaus Bartschat and Samantha Fonseca dos Santos
Atoms 2024, 12(7), 34; https://doi.org/10.3390/atoms12070034 - 3 Jul 2024
Cited by 2 | Viewed by 1341
Abstract
We present an efficient numerical method to solve the time-dependent Schrödinger equation in the single-active electron picture for atoms interacting with intense optical laser fields. Our approach is based on a non-uniform radial grid with smoothly increasing steps for the electron distance from [...] Read more.
We present an efficient numerical method to solve the time-dependent Schrödinger equation in the single-active electron picture for atoms interacting with intense optical laser fields. Our approach is based on a non-uniform radial grid with smoothly increasing steps for the electron distance from the residual ion. We study the accuracy and efficiency of the method, as well as its applicability to investigate strong-field ionization phenomena, the process of high-order harmonic generation, and the dynamics of highly excited Rydberg states. Full article
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