The overarching goal of the project is create a comprehensive cyberinfrastructure for the atomic and molecular physics (AMP) community where practitioners can access a synergistic, full-scope platform for computational AMP. Importantly, using the gateway does not require the user to download and build these codes on their own platform, which is often difficult, especially for non-experts.
The gateway allows users to deploy calculations on a number of NSF computational systems. The user submits appropriate data files to the gateway interfaces, and results are returned on the gateway. Data may then be analyzed in-situ or downloaded to a another platform for more detailed inspection.
The scientists involved in this project have been active researchers in computational atomic and molecular physics for many years and have benefited from support from the NSF XSEDE project.
The gateway was a result of a workshop at the Institute for Theoretical Atomic and Molecular Physics (ITAMP) held at the Harvard-Smithsonian in May of 2018. The focus of the workshop was to examine the requirements and to then suggest a process for developing robust and flexible software in AMP. A subset of the attendees felt the time was ripe to bring together the AMP community to work collectively to make their codes available and easier to use by the partners and eventually the AMP community at large. By necessity, a project such as this requires the developers to work on issues of portability, documentation, ease of input,as well as making sure the codes can run on a variety of architectures. Doing this via the Science Gateways arm of the NSF XSEDE project seemed a natural avenue. We applied to the program for a startup award, which was granted, and began our efforts in earnest in July of 2018.
A second workshop was held at NIST in October, 2019 where scientists from outside the immediate collaboration were invited to attend.
The group has now expanded and has applied to the NSF for a CSSI Frameworks grant.
AMPGateway is an online portal that hosts a suite of codes being developed by the atomic and molecular physics community to study a variety of problems involving the time-independent and time-dependent Schrödinger equation. They include the calculation of cross sections for electron scattering and photoionization from atoms and molecules and the interaction of strong, time-dependent electromagnetic fields with these systems. Recently we have added some new capabilities to the gateway and eventually we hope to include codes to calculate cross sections for the vibration and rotational excitation of heavy particle systems as well as reactive collision. Many of these processes are of importance in astrophysics, fusion research, lighting, and the etching of silicon for computer chip production.
The table below was part of the NSF proposal and contains a summary of the current status of the project and where we hope to be if the proposal is funded.