Abdallah Ammar1, Anthony Scemama1, Pierre-François Loos1

  • 1Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France.

PubMed
概括

选择配置交互 (SCI) 的跨相关 (TC) 版本显著降低了计算成本,并加速了用于电子结构计算的能量融合. 这种方法通过压缩决定体空间来提高准确性,特别是在更大的基础集合中.

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