Atomic and Molecular Scattering Applications in an Apache Airavata Science Gateway

Schneider, Barry I.; Bartschat, Klaus; Zatsarinny, Oleg; Hamilton, Kathryn R.; Bray, Igor; Scrinzi, Armin; Martin, Fernando; Gonzalez Vasquez, Jesus; Tennyson, Jonathan; Gorfinkiel, Jimena D.; Lucchesse, Robert and Pamidighantam, Sudhakar (2020). Atomic and Molecular Scattering Applications in an Apache Airavata Science Gateway. In: Practice and Experience in Advanced Research Computing, ACM pp. 270–277.

DOI: https://doi.org/10.1145/3311790.3397342

Abstract

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 were described in a preliminary report [33]. Here, we present recent advances in both the platform’s capabilities and in its adoption for additional software suites and new possibilities for further development. The past year has seen substantial progress, with the addition of two new software suites and additional authors. A very successful workshop, supported by the MOLSSI, NSF, and NIST, was held at NIST from Dec 11-13, 2019. The agenda contained discussions of the science as well as demonstrations of the codes both in production and learning modes. More than 30 scientists participated in the workshop. Over the past few months, the number of registered gateway users has grown to over 60.

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, as well as 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 wave functions 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.

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