Born-Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory (DFT) BOMD calculation is the solution to the DFT nonlinear equations that requires an iterative procedure that…
Born-Oppenheimer molecular dynamics (BOMD) is a powerful but expensive technique. The main bottleneck in a density functional theory (DFT) BOMD calculation is the solution to the DFT nonlinear equations that requires an iterative procedure that…