Large-scale quantum mechanical simulations of high-Z metals
High-Z metals constitute a particular challenge for large-scale ab initio calculations, as they require high resolution due to the presence of strongly localized states and require many eigenstates to be computed due to the large number of electrons and need to accurately resolve the Fermi surface. Here, we report recent findings on high-Z materials, using an efficient massively parallel planewave implementation on some of the largest computational architectures currently available. We discuss the particular architectures employed and methodological advances required to harness them effectively. We present a pair-correlation function for U, calculated using quantum molecular dynamics, and discuss relaxations of Pu atoms in the vicinity of defects in aged and alloyed Pu. We find that the self-irradiation associated with aging has a negligible effect on the compressibility of Pu relative to other factors such as alloying.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 940484
- Report Number(s):
- UCRL-JRNL-227357; TRN: US0807141
- Journal Information:
- Journal of Computer-Aided Materials Design, vol. 14, N/A, October 12, 2007, pp. 337-347, Vol. 14
- Country of Publication:
- United States
- Language:
- English
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