论文标题
与周期性Hartree-Fock理论热力学极限的范围分隔算法的精确交换
Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory
论文作者
论文摘要
定期系统中计算精确交换的昂贵成本限制了与混合功能的密度功能理论的应用范围。为了降低精确变化的计算成本，我们提出了一种分隔算法，以计算高斯型晶体的电子排斥积分。该算法将全范围的库仑相互作用分为短距离和远程部分，分别在真实和相互的空间中计算出来。这种方法大大降低了整体计算成本，因为在两个区域中都可以有效地计算积分。该算法可以有效处理具有有限CPU和内存资源的大量K点。作为演示，我们对Lih Crystal进行了全电子K-Point Hartree-fock计算，并具有100万高斯基函数，该功能在1400 CPU小时内在台式计算机上完成。
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.
