Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations Original Research Article

Diagonalization of a large matrix is the computational bottleneck in many applications such as electronic structure calculations. We show that a speedup of over 30% can be achieved by exploiting 32-bit floating point operations, while keeping 64-bit accuracy. Moreover, most of the computationally expensive operations are performed by level-3 BLAS/LAPACK routines in our implementation, thus leading to optimal performance on most platforms. We also discuss the effectiveness of problem-specific preconditioners which take into account nondiagonal elements.