Hättig Christof, Hellweg Arnim, Köhn Andreas
Forschungszentrum Karlsruhe, Institute of Nanotechnology, P. O. Box 3640, D-76021, Karlsruhe, Germany.
Phys Chem Chem Phys. 2006 Mar 14;8(10):1159-69. doi: 10.1039/b515355g. Epub 2006 Jan 31.
We present a parallel implementation of second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based on a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for communication between distributed memory nodes. The parallel implementation extends the applicability of canonical MP2 to considerably larger systems. Examples are presented for full geometry optimizations with up to 60 atoms and 3300 basis functions and MP2 energy calculations with more than 200 atoms and 7000 basis functions.
我们展示了一种采用单位分解近似（RI-MP2）的二阶莫勒-普莱塞特微扰理论的并行实现。该实现基于Turbomole程序包中最近改进的RI-MP2顺序实现，并采用消息传递接口（MPI）标准进行分布式内存节点之间的通信。这种并行实现将正则MP2的适用性扩展到了大得多的系统。给出了多达60个原子和3300个基函数的全几何优化以及超过200个原子和7000个基函数的MP2能量计算的示例。
