Welcome to AMPGateway for Atomic and Molecular Physics. Announcement: AMP Gateway workshop from December 11th to 13th 2019 at NIST

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;

  • Dr Barry I. Schneider, Applied and Computational Mathematics Division, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA
  • Prof. Klaus Bartschat, Dept. of Physics and Astronomy, Drake University, Des Moines, IA, 50311, USA
  • Dr. Oleg Zatsarinny, Dept. of Physics and Astronomy, Drake University, Des Moines, IA, 50311, USA
  • Prof. Igor Bray, Dept. of Physics and Astronomy, Curtin University, Perth, Western Australia , 6845
  • Prof. Fernando Martin, Dept. of Chemistry, Universidad Autónoma de Madrid, Cantoblanco 28049 Madrid, Spain
  • Dr. Markus Klinker, Dept. of Chemistry, Universidad Autónoma de Madrid, Cantoblanco 28049 Madrid, Spain
  • Prof. Armin Scrinzi, Faculty of Physics, Ludwig-Maximilians Universität, München, Germany
  • Prof. Jonathan Tennyson, Dept. of Physics, University College London, Gower Street, London, WC1E 6BT, UK
  • Prof. Jimena D. Gorfinkiel, Faculty of Science,Technology, Engineering and Mathematics, Open University, Milton Keynes MK7 6AA, UK

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.

amp data table