论文标题
ICIPT2的进一步开发与强相关的电子
Further Development of iCIPT2 for Strongly Correlated Electrons
论文作者
论文摘要
最近提出的ICIPT2 [迭代构型相互作用（ICI）的效率具有选择和二阶扰动理论（PT2）； J. Chem。理论计算。 16，2296（2020）]对于强相关的电子，通过（1）使用（1）针对配置选择的新排名标准进一步增强（最多20倍），（2）在随机选择的配置状态函数（CSF）上，用于Hamiltonian构造的新粒子孔算法（CSF），以及（3）新的数据结构，用于快速分类的变种和首先是一个快速分类的词组。同时，记忆要求也大大减少了。结果，这种改进的ICIPT2的实现可以比以前的版本要处理一个数量级的CSF，如取铬二聚体和铁硫群集[2FE-2S]所示，作为示例。
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further enhanced (by up to 20x) by using (1) a new ranking criterion for configuration selection, (2) a new particle-hole algorithm for Hamiltonian construction over randomly selected configuration state functions (CSF), and (3) a new data structure for the quick sorting of the joint variational and first-order interaction spaces. Meanwhile, the memory requirement is also reduced greatly. As a result, this improved implementation of iCIPT2 can handle one order of magnitude more CSFs than the previous version, as revealed by taking the chromium dimer and an iron-sulfur cluster, [2Fe-2S], as examples.
