The AMOS Gateway in 2026: A Hub for Computational Atomic, Molecular, and Optical Science

POSTER

Abstract

An international group of atomic, molecular, and optical scientists are continuing to develop the Atomic, Molecular, and Optical Science Gateway (AMOSGateway) [1,2], a computational portal where researchers and educators can access a synergistic, full-scope platform for computational AMOS. The AMOS Gateway hosts multiple state-of-the-art software suites for computing atomic spectra, transition probabilities, electron and positron collision cross sections, and photoionization processes, including short-pulse intense-field laser-atom/molecule interactions. It is powered by an advanced cyberinfrastructure based on an opensource Apache Airavata framework to enable a flexible and easy-to-use platform for the broad AMOS community. This includes undergraduate students as well as interested users who are not computational AMOS scientists. The software suites are accessed directly on the AMOS Gateway, where they have been compiled on several NSF-supported compute systems. The AMOS Gateway has benefitted from several major increases in functionality over the past few years, including new user interfaces for several software suites [3,4], added plotting functionality, access to a greater variety of compute resources, and initial development of education materials that use the gateway. In this presentation we will report on the current status of the gateway, present hands-on demonstrations for use cases that are of interest to the broader AMOS community, and comment on planned future developments including greater interoperability between the hosted software suites.

 

 

[1] https://amosgateway.org/

[2] K. R. Hamilton, K. Bartschat, N. Douguet, S. V. Pamidighantam, B. I. Schneider, CiSE 25 (2023) 68-72

[3] S. Pamidighantam, D. De Silva, M. Christie, B. Schneider, A. Scrinzi, and S. Mhatre, PEARC '23, Association for Computing Machinery, New York, NY, USA, 237–241 (2023)

[4] T. Wolcott, K. Bartschat, S. Pamidighantam, B. I. Schneider, K. R. Hamilton, J. Chem. Phys. 7 (2024) 132501

*Work supported by the NSF under OAC-2311928, PHY-2408484, PHY-2419382, ACCESS- PHY200012, and the Frontera Pathways Allocation PHY23020.

Presenters

  • Kathryn R. Hamilton

    • University of Colorado Denver

Authors

  • Kathryn R. Hamilton

    • University of Colorado Denver

  • Klaus R Bartschat

    • Drake University

  • Nicolas Douguet

    • University of Central Florida

  • Sudhakar Pamidighantam

    • Georgia Tech