Unique technical challenges and their solutions for implementing semi-numerical Hartree-Fock exchange on the Phil Processor are discussed, especially concerning the single- instruction-multiple-data type of processing and small cache size. Benchmark calculations on a series of buckyball molecules with various Gaussian basis sets on a Phi processor and a six-core CPU show that the Phi processor provides as much as 12 times of speedup with large basis sets compared with the conventional four-center electron repulsion integration approach performed on the CPU. The accuracy of the semi-numerical scheme is also evaluated and found to be comparable to that of the resolution-of-identity approach.

讨论了在Phil处理器上实现半数字Hartree-Fock交换的独特技术挑战及其解决方案，特别是关于单指令多数据类型的处理和较小的缓存大小。在Phi处理器和六核CPU上对具有各种高斯基集的一系列Buckyball分子进行的基准计算表明，与传统的四中心电子斥力集成相比，Phi处理器在大型基集上可提供多达12倍的提速。在CPU上执行的方法。还评估了半数值方案的准确性，发现其与身份解析方法的准确性相当。