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

摘要

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 presented. The results obtained in the framework of these approaches are discussed.