||Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security also rely on theoretical predictions of basic properties of atomic nuclei. Heavy elements are best described within the nuclear density functional theory (DFT) and its various extensions. While relatively mature, DFT has never been implemented in its full power, as it relies on a very large number (~ 10^9-10^12) of expensive calculations (~ day). The advent of leadership-class computers, as well as dedicated large-scale collaborative efforts such as the SciDAC 2 UNEDF project, have dramatically changed the field. This article gives an overview of the various computational challenges related to the nuclear DFT, as well as some of the recent achievements.
||This work was supported by the Office of Nuclear Physics, U.S. Department of Energy under
Contract Nos. DE-FC02-09ER41583 (UNEDF SciDAC Collaboration), DE-FG02-96ER40963
and DE-FG02-07ER41529 (University of Tennessee), DE-FG0587ER40361 (Joint Institute for
Heavy Ion Research) and DE-AC02-06CH11357 (Argonne National Laboratory), and by the
Polish Ministry of Science and Higher Education Contract NN202231137. It was partly
performed under the auspices of the US Department of Energy by the Lawrence Livermore
National Laboratory under Contract DE-AC52-07NA27344. Funding was also provided by the
United States Department of Energy Office of Science, Nuclear Physics Program pursuant to
Contract DE-AC52-07NA27344 Clause B-9999, Clause H-9999 and the American Recovery and
Reinvestment Act, Pub. L. 111-5. Computational resources were provided through an INCITE
award "Computational Nuclear Structure" by the National Center for Computational Sciences
(NCCS) and National Institute for Computational Sciences (NICS) at Oak Ridge National
Laboratory, and through an award by the Laboratory Computing Resource Center (LCRC) at
Argonne National Laboratory.
author = "N. Schunck, A. Baran, M. Kortelainen, J. McDonnell, J.Moré,
W. Nazarewicz, J. Pei, J. Sarich J. Sheikh, A. Staszczak,
M. Stoitsov, S. Wild",
title = "Computing Heavy Elements",
booktitle = "Proceedings of the SciDAC Conference",
month = "July",
year = "2011",
location = "Denver, CO, USA",
notes = "Available online at http://press.mcs.anl.gov/scidac2011/scidac-2011-papers"