Computing Heavy Elements

TitleComputing Heavy Elements
Publication TypeConference Paper
Year of Publication2011
AuthorsSchunck, N, Baran, A, Kortelainen, M, McDonnell, J, More', JJ
Conference NameProc. SciDAC Conference 2011
Date Published07/2011
Conference LocationDenver, CO
Other NumbersANL/MCS-P1959-1011

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.