Terascale computational atomic physics for controlled fusion energy Mitch Pindzola Francis Robicheaux Eugene Oks James Colgan Stuart Loch Cynthia Trevison Michael Witthoeft Turker Topcu Auburn University Don Griffin Dario Mitnik Connor Ballance Rollins College Hugh Summers Nigel Badnell Alan Whiteford Strathclyde University JET, UK Phil Burke Brendan McLaughlin Queen’s University, Belfast Cliff Noble Daresbury Laboratory David Schultz Tatsuya Minami Jack Wells ORNL Keith Berrington Sheffield Hallam University Klaus Bartschat Drake University

Double photoionization of helium Triple differential cross section at equal energy sharing between the ejected electrons

Mode excitation of a BEC soliton state Density plot of a sodium condensate in a soliton state undergoing mode excitation

Electron scattering from hydrogen Density plot of an outgoing wave packet following an electron-hydrogen collision

Proton collision with a lithium atom Density plot following a proton-lithium collision showing charge transfer to the projectile

Basic Atomic & Molecular Science  Electron ionization of atoms & molecules: the study of a 3 or 4-body break-up problem  Electron excitation of atoms & molecules: the study of a many-channel problem  Ion-atom and ion-molecule collisions: the study of a moving 2-center problem

Applications to fusion energy research  Lithium database for plasma transport studies at DIII-D (San Diego, California)  Heavy species database for wall erosion studies at JET (Culham, England)  Rare-gas database for studies of mitigation of disruptions at TEXTOR (Julich, Germany)

Present and future computing needs  Time-dependent electron-atom codes: moving from 6- to 9-dimensional wave functions using coupled sets of numerical lattices  Time-independent electron-atom codes: moving from matrices of size 10 4 to 10 6  Time-dependent ion-atom codes: moving from 3- to 6-dimensional wave functions on purely numerical lattices

Computing in Science Education  Using the massively parallel IBM machines at NERSC and ORNL: Postdoctoral students develop state-of-the- art codes and graduate students carry out PhD research  Using a 96 processor Beowulf cluster at Auburn: Undergraduate and graduate students take a course in computational physics