Distributed memory parallel implementation of energies and gradients for second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation
Distributed memory parallel implementation of energies and gradients for second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation
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DOI：
10.1039/b515355g
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发表时间：
2006-03-14
影响因子：
3.3
通讯作者：
Köhn, A
中科院分区：
文献类型：
--
作者：
Hättig, C;Hellweg, A;Köhn, A
本文提出了一种二阶Moller-Plesset微扰理论的并行实现，该理论具有单位分辨率近似（RI-MP2）。该实现基于Turbomole程序包中RI-MP2的最新改进的顺序实现，并采用消息传递接口（MPI）标准在分布式存储节点之间进行通信。并行实现将规范MP2的适用性扩展到相当大的系统。实例提出了完整的几何优化与LIP到60个原子和3300个基函数和MP2能量计算超过200个原子和7000个基函数。
We present I parallel implementation of second-order Moller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based oil 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 LIP to 60 atoms and 3300 basis functions and MP2 energy calculations with more than 200 atoms and 7000 basis functions.