AMPGateway For Atomic and Molecular Physics and Optics

The People

The scientists involved in this project have been active researchers in computational atomic and molecular physics for many years and have been ably assisted by Dr Sudhakar Pamidighantam, a theoretical chemist by training, who is part of the NSF XSEDE ECSS team. The members are;

Our Motivation and Objectives

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

Current Capabilities

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. 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.

Status of AMPGateway Software ( 04/22/2019 )

AMP Software Suites on
Software Version Source Status on HPC Status on the Gateway Remarks
Distribution Comet Stampede2 Bridges Deployment Interface
BSR 1.0 Deployed Deployed Deployed Serial Ready User Ready
BSR3 3.0 To be Deployed Deployed To be Deployed MPI To be Ready Not User Ready
XCHEM 3.0 Deployed Deployed To be Deployed OpenMP Testing Not User Ready
CCCModified 1.0 Deployed Deployed Deployed OpenMP/MPI Ready User Ready
tRecX 1.0 Deployed Deployed Deployed Serial Ready User Ready