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A Science Gateway for Atomic and Molecular Physics: Democratizing Atomic and Molecular Physics Research and Education

ORAL · Invited

Abstract

The objective of this project is to create a comprehensive cyberinfrastructure (CI) for the atomic and molecular physics (AMP) community, where practitioners can access a synergistic, full-scope platform for computational AMP through the AMP science gateway (AMPGateway).  This AMPGateway will initially host nine state-of-the-art AMP software suites.  It will be powered by an  advanced CI enabling a flexible and easy-to-use platform for the broad AMP community. The gateway-hosted  AMP applications are contributed by an internationally recognized group of AMP theorists who have developed best-of-breed approaches for computing  atomic/ionic structure, electron collision/photoionization cross sections and control of atomic and molecular systems by laser-atom/molecule interactions.  The AMP scientific group is complemented by experts in CI and computational science capable of delivering advanced CI and high-performance computing integration expertise to the broader AMP community, an end-user base of over 3000 in the American Physical Society's Division of Atomic, Molecular, and Optical Physics (DAMOP)  alone. The combined efforts of the group will enable a significantly larger fraction of the AMP community to perform AMP science at a level currently only available to a few isolated groups. Without such a coordinated and combined effort, it is unlikely this ambitious project could succeed. The group is dedicated to making the AMPGateway the premier CI for researchers, students, and educators interested in AMP.

Publication: [1] B. I. Schneider, K. Bartschat, O. Zatarinny, I. Bray, A. Scrinzi, F. Martin, M. Klinker, J. Tennyson, J. Gorfinkiel, and S. Pamidighantam, A Science Gateway for Atomic and Molecular Physics. arXiv:2001.02286 <br>[2] B. I. Schneider, K. Bartschat, O. Zatsarinny, K. R. Hamilton, I. Bray, A. Scrinzi, F. Martin, J. G. Vasquez, J. Tennyson, J. Gorfinkiel, R. Lucchese and S. Pamidighantam, "Atomic and Molecular Scattering Applications in an Apache Airavata Science Gateway", PEARC '20: Practice and Experience in Advanced Research Computing, PEARC20, July 2020, {https://doi.org/10.1145/3311790.3397342}<br>[3] B. I. Schneider, "Atomic and Molecular Scattering Applications in an Apache Airavata Science Gateway", PEARC '20: Practice and Experience in Advanced Research Computing, PEARC20, July 2020

Presenters

  • Barry I Schneider

    National Institute of Standards and Technology

Authors

  • Barry I Schneider

    National Institute of Standards and Technology

  • Sudhakar Pamadighantam

    Indiana University

  • Armin Scrinzi

    Ludwig-Maximilians-University

  • Kathryn R. Hamilton

    Drake University

  • Klaus R Bartschat

    Drake University

  • Oleg Zatsarinny

    Drake University

  • Igor Bray

    Curtin Univ of Technology

  • Lincoln D Carr

    Colorado School of Mines

  • Jimena D Gorfinkiel

    Open University, Milton Keynes UK

  • Fernando Martin

    University of Madrid

  • Jesus Gonzales-Vasquez

    University of Madrid

  • Robert R Lucchese

    Lawrence Berkeley National Laboratory

  • Andrew Brown

    Queens University Belfast

  • Charlotte F Fischer

    University of British Columbia

  • Nicolas Douguet

    Kennesaw State Univeristy

  • Samantha Fonseca dos Santos

    Rollins Coll