Nonlinear Response of Strongly Correlated Materials to Large Electric Fields

Strongly correlated electron materials are materials where the electron-electron interaction is so strong it is of primary importance in determining how the materials behave. These materials may be tuned to pass through a metal-insulator transition as a function of chemical doping, pressure, or temperature. This tunability of their properties makes them good candidates for so-called "smart materials" that may change their properties to respond to the particular needs of a device. We employ a massively parallel algorithm to solve exactly for the response of these strongly correlated materials to the presence of a large electric field, including all nonlinear and non-equilibrium effects. The work was performed as a CAP Phase IIproject on the ERDC XT3 computer in the Winter of 2006. The code displayed good scalability up to approximately 3000 processors although most production runs employed about 1500 processors, because of machine load