A new capability for large-scale linear scaling Kohn Sham DFT calculations for materials at high temperatures.*

We developed a new capability for the accurate and efficient quantum simulation of material properties across an extreme range of densities, pressures and temperatures. This code, SQDFT, enables the use of full Kohn-Sham quantum molecular dynamics from the condensed matter regime, through the warm dense matter regime and into the plasma regime, well beyond the previous state-of-the-art which was restricted to temperatures below approximately 100 000 Kelvins. We demonstrate this new capability by calculating the Hugoniot curve of different materials up to millions of degrees Kelvin and Gigabar of pressure and investigating the structural and transport properties of the materials under these extreme conditions. We also present a performance study of our SQDFT code on various supercomputing platforms. SQDFT scales linearly with system size which allows us to run full Kohn-Sham QMD simulations with several thousand of atoms.