A Science Gateway for Atomic, Molecular and Optical Science(AMOS): Democratizing AMOS Research and Education

ORAL

Abstract

A group of internationally known atomic and molecular theorists are developing a computational portal (amosgateway.org) where practitioners can access a synergistic, full-scope platform for computational Atomic, Molecular, and Optical Science (AMOS). The AMOSGateway currently hosts eleven state-of-the-art AMOS software suites and is powered by an advanced cyberinfrastructure (CI) enabling a flexible and easy-to-use platform for the broad AMOS community. The gateway-hosted AMOS applications are best-of-breed approaches for computing atomic spectra, transition probabilities, electron collision/photoionization processes, including the control of atomic and molecular systems by laser-atom/molecule interactions. The AMOS scientific group is complemented by experts in CI and computational science capable of delivering advanced CI and high-performance computing integration expertise.  The developers also deliver new capabilities to scientists interested in applications of AMOS data, and to researchers and educators who are not computational AMO scientists. The applications are directly accessed on the gateway, where they been compiled on a number of NSF compute systems.  Users are able to access and modify input files for their own purposes and then submit them for execution on one of the NSF systems using the XSEDE AMOSGateway account.

We will discuss how the gateway operates by accessing the platform, and if time permits, launching a simple job, and displaying typical output.  A description of work in progress to make the platform more transparent for use by non-experts and an outlook to the future will also be given.

*NSF grants: OAC-1740130; CCF-1839232; PHY-1806372; QLCI-CG-1936835; NSF-1945947; OAC-1835817; OAC-1934725; PHY-1803844; PHY-2110023;; OAC-1834740 and OAC-1834740

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Publication: 1. B. I. Schneider, K. Bartschat, O. Zatsarinny, I. Bray, A. Scrinzi, F. Martín, J. Vasquez, M., J. Tennyson, J. D.Gorfinkiel, and S. Pamidighantam, "Atomic, molecular and optical sciences gateway," (2019)
2. B. I. Schneider, R. Forrey, and N. Balakrishnan, "ITAMP meeting: Developing flexible and robust software for computational atomic and molecular physics," (2018).
3. B. I. Schneider, K. Bartschat, O. Zatsarinny, I. Bray, A. Scrinzi, F. Martín, M. Klinker, J. Tennyson, J. D. Gorfinkiel,and S. Pamidighantam, "A science gateway for atomic and molecular physics," arXiv preprint arxiv:2001.02286(2020)
4. B. I. Schneider, K. Bartschat, K. Hamilton, I. Bray, A. Scrinzi, F. Martín, J. Vasquez, J. Tennyson, J. D.Gorfinkiel, and S. Pamidighantam, Atomic and Molecular Scattering Applications in an Apache Airavata Science Gateway, PEARC20

Presenters

  • Barry I Schneider

    • National Institute of Standards and Tech
    • National Institute of Standards and Technology

Authors

  • Barry I Schneider

    • National Institute of Standards and Tech
    • National Institute of Standards and Technology

  • Klaus R Bartschat

    • Drake University

  • Kathryn R. R Hamilton

    • Drake University

  • Lincoln D Carr

    • Colorado School of Mines

  • Igor Bray

    • Curtin University of Technology

  • Armin Scrinzi

    • Ludwig Maximilian University of Munich

  • Fernando Martin

    • Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, 28049 Madrid, EU, Spain; Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nano), 28049 Madrid, EU, Spain
    • Universidad Autónoma de Madrid

  • Jesus G Vasquez

    • Universidad Autónoma de Madrid

  • Andrew Brown

    • Queens University, Belfast

  • Jimena D Gorfinkiel

    • Open University-UK

  • Sudhakar Pamidighantam

    • Indiana University

  • Robert R Lucchese

    • Lawrence Berkeley National Laboratory
    • LBNL

  • Nicolas Douguet

    • Kennesaw State University
    • Kennesaw

  • Charlotte F Fischer

    • NIST