First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach

V. I. Anisimov, V. V. Dremov, M. A. Korotin, G. N. Rykovanov, V. V. Ustinov

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

The review is devoted to the description of fundamental properties of Pu based on ab initio and classical molecular-dynamics microscopic theories which could be linked to each other. The details of various methods such as LSDA, LDA + U, LDA + U + SO, LDA + DMFT, CMD, MEAM, and GEAM are pre-sented. The results obtained in the framework of these approaches are discussed.

Original languageEnglish
Pages (from-to)1087-1122
Number of pages36
JournalPhysics of Metals and Metallography
Volume114
Issue number13
DOIs
Publication statusPublished - Dec 2013
Externally publishedYes

Keywords

  • Electronic structure
  • Helium bubbles
  • Hubbard bands
  • LDA
  • LDA + DMFT
  • LDA + U
  • LDA + U + SO
  • Molecular dynamics
  • Plutonium
  • Pu aging
  • Quasiparticle peak
  • Radiation-damage cascades

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