Applications of Ab-Initio Calculations in Atomic, Molecular, and Optical Physics

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

Deadline for manuscript submissions: 18 June 2025 | Viewed by 2108

Special Issue Editors


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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

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Guest Editor
Department of Physics and Astronomy, Drake University, Des Moines, IA 50311, USA
Interests: computational atomic physics; charged-particle collisions; intense laser-matter interaction; attosecond physics
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Guest Editor
Department of Physics, Kansas State University, 116 Cardwell Hall, 1228 N. 17th St., Manhattan, KS 66506-2601, USA
Interests: theoretical atomic, molecular & optical physics

Special Issue Information

Dear Colleagues,

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

This Special Issue of Atoms titled, ‘Applications of Ab-Initio Calculations in Atomic, Molecular and Optical Physics’, aims to collate papers (original articles and reviews)  that focus on the current advancements in ab initio calculations and their applications in the fields of atomic, molecular, and optical physics.

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

  • Atomic and molecular structure calculations;
  • Electron-atom and electron-molecule scattering calculations;
  • Atomic and molecular photoionization;
  • Attosecond and strong-field physics in atoms and molecules;
  • Study of atoms and molecules in inhomogeneous fields;
  • Molecular dynamics (e.g., molecular dissociation, vibrational excitation, etc.).

We look forward to receiving your contributions.

Dr. Nicolas Douguet
Prof. Dr. Klaus Bartschat
Dr. Loren Greenman
Guest Editors

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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 (2 papers)

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Research

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 311
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 1030
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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