New Density Functional Theory Approaches for Enabling Prediction of Chemical and Physical Properties of Plutonium and Other Actinides.

摘要

Density Functional Theory (DFT) based Equation of State (EOS) construction is a prominent part of Sandia's capabilities to support engineering sciences. This capability is based on amending experimental data with information gained from computational investigations, in parts of the phase space where experimental data is hard, dangerous, or expensive to obtain. A prominent materials area where such computational investigations are hard to perform today because of limited accuracy is actinide and lanthanide materials. The Science of Extreme Environment Lab Directed Research and Development project described in this Report has had the aim to cure this accuracy problem. We have focused on the two major factors which would allow for accurate computational investigations of actinide and lanthanide materials: 1) The fully relativistic treatment needed for materials containing heavy atoms, and 2) the needed improved performance of DFT exchange-correlation functionals.