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.
*Support is achknowledged from the US NSF ( PHY, OAC ), the NSF XSEDE project (OAC), the Science Gateways Community Institute (OAC), the UK EPSRC and AMOR high-end computing consortium, the ERC and the Spanish MINECO. Generous computer time was provided by Stampede2 (TACC), Comet (SDSC), and Bridges (PSC) managed by the XSEDE project.
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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 [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} [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
