Sheppard D1, Kress JD1, Crockett S1, Collins LA1, Desjarlais MP2.
Phys Rev E Stat Nonlin Soft Matter Phys. 2014 Dec;90(6):063314. Epub 2014 Dec 22.The shock Hugoniot for lithium 6 deuteride ((6)LiD) was calculated via first principles using Kohn-Sham density-functional theory molecular dynamics (KSMD) for temperatures of 0.5-25 eV. The upper limit of 25 eV represents a practical limit where KSMD is no longer computationally feasible due to the number of electronic bands which are required to be populated. To push the Hugoniot calculations to higher temperatures we make use of orbital-free density-functional theory molecular dynamics (OFMD). Read More