Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface

摘要

The analytic gradient expression for second-order Z-averaged perturbation theory is revised and its parallel implementation is described in detail.The distributed data interface is used to access molecular-orbital integral arrays stored in distributed memory.The algorithm is designed to maximize the use of local data and reduce communication costs.The iterative solution and the preconditioner used to induce the convergence of the coupled-perturbed Hartree-Fock equations are presented.Several illustrative timing examples are discussed.