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通过混合分析和数字集成加速Fock构建

Yong Zhang1, Rongding Lei2, Bingbing Suo2

  • 1Qingdao Institute for Theoretical and Computational Sciences and Center for Optics Research and Engineering, Shandong University, Qingdao 266237, P. R. China.

The journal of physical chemistry. A
|January 23, 2025
PubMed
概括

本研究引入了一种混合分析-数值方案,以加快自相一致场 (SCF) 和时间依赖密度函数理论 (TDDFT) 的计算. 这种新方法结合了分析-MECP和分析-COSx,可以准确高效地计算大分子.

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