Performance of parallel TURBOMOLE for density functional calculations

Abstract

The parallelization of density functional treatments of molecular electronic energy and first-order gradients is described, and the performance is documented. The quadrature required for exchange correlation terms and the treatment of exact Coulomb interaction scales virtually linearly up to 100 nodes. The RI-J technique to approximate Coulomb interactions (by means of an auxiliary basis set approximation for the electron density) even shows superlinear speedup on distributed memory architectures. The bottleneck is then linear algebra. Demonstrative application examples include molecules with up to 300 atoms and 3000 basis functions that can now be treated in a few hours per geometry optimization cycle in C1 symmetry. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1746–1757, 1998