Randomized Block Davidson Eigensolvers for Plane-Wave Density-Functional Theory

Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and the number of target states.

Iterative diagonalization is the dominant cost of plane-wave density-functional theory (DFT), with search-space orthogonalization scaling particularly quickly with problem size and the number of target states. We present a randomized block Davidson-type eigensolver that replaces…