Title: Computing Heavy Elements
Authors: Nicolas Schunck, Andrzej Baran, Markus Kortelainen, Jordan McDonnell, Jorge Moré, Witold Nazarewicz, Junchen Pei, Jason Sarich, Javid Sheikh, Andrzej Staszczak, Mario Stoitsov, Stefan Wild
Abstract: 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.
Keywords: SciDAC
Thanks: 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.
Status: Appears in SciDAC Proceedings
Link: SciDAC Proceedings PDF, arXiv
  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"
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