Geudtner Gerald, Janetzko Florian, Köster Andreas M, Vela Alberto, Calaminici Patrizia
Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740 México D.F. 07000, México.
J Comput Chem. 2006 Mar;27(4):483-90. doi: 10.1002/jcc.20361.
The parallelization of the LCGTO-KS-DFT code deMon2k is presented. The parallelization of the three-center electron repulsion integrals, the numerical integration using a direct grid algorithm and the matrix multiplication and diagonalization are described. The efficiency of the parallelization is analyzed by selected benchmark calculations. It is shown that geometry optimizations of systems with more than 8,000 basis functions are feasible on cluster architectures.
介绍了LCGTO-KS-DFT代码deMon2k的并行化。描述了三中心电子排斥积分的并行化、使用直接网格算法的数值积分以及矩阵乘法和对角化。通过选定的基准计算分析了并行化的效率。结果表明，对于具有超过8000个基函数的系统，在集群架构上进行几何优化是可行的。
