Welcome to PEARC20! PEARC20’s theme is “Catch the Wave.” This year’s theme embodies the spirit of the community’s drive to stay on pace and in front of all the new waves in technology, analytics, and a globally connected and diverse workforce. We look forward to this year’s PEARC20 virtual meeting, where we can share scientific discovery and craft the future infrastructure.
The conference will be held in Pacific Time (PT) and the times listed below are in Pacific Time.
The connection information for all PEARC20 workshops, tutorials, plenaries, track presentations, BOFs, Posters, Visualization Showcase, and other affiliated events, are in the PEARC20 virtual conference platform, Brella. If you have issues joining Brella, please email pearcinfo@googlegroups.com.
In this paper we document recent progress made in the development and deployment of a science gateway for atomic and molecular physics (AMP) [10]. The molecular scattering applications supported in the gateway and the early phase of the project have been described in an earlier publication [33]. Our objective in this paper is to present recent advances in both the capabilities and the adoption of the platform for additional software suites and new possibilities for further development. The applications being deployed provide users with a number of state-of-the-art computational techniques to treat electron scattering from atomic and molecular targets and the interaction of radiation with such systems. One may view all of these approaches as generalized close-coupling methods, where the inclusion of electron correlation is accomplished via the addition of generalized pseudostates. A number of the methods can also be employed to compute high-quality bound-state wavefunctions by closing the channels and imposing exponentially decaying boundary conditions. The application software suites are deployed on a number of NSF and DoE supercomputing systems. These deployments are brought to the user community through the science gateway with user interfaces, post-processing, and visualization tools. Below we outline our efforts in deploying the Django web framework for the AMPGateway using the Apache Airavata gateway middleware, discuss the new advanced capabilities available, and provide an outlook for future directions for the gateway and the AMP community.
