用于周期性Hartree-Fock理论热力学极限的含程分离算法的精确交换
Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory
AI总结：
针对周期性体系精确交换计算成本高的问题，提出将库仑相互作用拆分为短程、长程分别在实/倒易空间计算的程分离算法，可高效处理大量k点，在台式机上完成了百万基函数LiH晶体的全电子Hartree-Fock计算。
摘要：
周期性体系中精确交换的计算成本高昂，限制了采用杂化泛函的密度泛函理论的应用范围。为降低精确交换的计算成本，我们提出一种程分离算法，用于计算高斯型晶体基的电子排斥积分。该算法将全范围库仑相互作用拆分为短程和长程两部分，分别在实空间和倒易空间中计算。由于两个区域内的积分都能高效计算，该方法显著降低了整体计算成本。该算法可在有限的CPU和内存资源下高效处理大量k点。作为验证，我们对含100万个高斯基函数的LiH晶体进行了全电子k点Hartree-Fock计算，该计算在台式计算机上耗时1400 CPU小时完成。
英文摘要：
The expensive cost of computing exact exchange in periodic systems limits the application range of density functional theory with hybrid functionals. To reduce the computational cost of exact change, we present a range-separated algorithm to compute electron repulsion integrals for Gaussian-type crystal basis. The algorithm splits the full-range Coulomb interactions into short-range and long-range parts, which are respectively computed in real and reciprocal space. This approach significantly reduces the overall computational cost as integrals can be efficiently computed in both regions. The algorithm can efficiently handle large numbers of k points with limited CPU and memory resources. As a demonstration, we performed an all-electron k-point Hartree-Fock calculation for LiH crystal with 1 million Gaussian basis functions, which was completed on a desktop computer in 1400 CPU hours.
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