Usefulness of the massively parallel processor for study of electronic properties of atomic and condensed matter systems

An investigation is presented into the possible increase in the efficiency of computations of electronic structures and properties of atomic, molecular, and condensed matter systems when one uses the massively parallel processor (MPP). The usefulness of MPP in improving the speed of evaluation of two-center electronic integrals and formation of Fock matrix elements necessary in electronic structure investigations of molecular and solid-state systems is analyzed. The possibility of reducing the time needed for calculating the large numbers of matrix elements for electron-electron interactions needed in many-body perturbation theory for atomic systems by using a parallel algorithm for numerical integrations is discussed. A number of algorithms are developed for carrying out the computational steps involved, which are rather time consuming when one uses serial processors. These algorithms show that using the massive parallelism of the MPP, it is possible to reduce the number of serial arithmetic operations substantially