School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093, People's Republic of China.
J Chem Phys. 2011 Oct 7;135(13):134107. doi: 10.1063/1.3644893.
We have developed a linear-scaling algorithm for obtaining the Boys localized molecular orbitals from the one-particle density matrix. The algorithm is made up of two steps: the Cholesky decomposition of the density matrix to obtain Cholesky molecular orbitals and the subsequent Boys localization process. Linear-scaling algorithms have been proposed to achieve linear-scaling calculations of these two steps, based on the sparse matrix technique and the locality of the Cholesky molecular orbitals. The present algorithm has been applied to compute the Boys localized orbitals in a number of systems including α-helix peptides, water clusters, and protein molecules. Illustrative calculations demonstrate that the computational time of obtaining Boys localized orbitals with the present algorithm is asymptotically linear with increasing the system size.
我们开发了一种线性标度算法，用于从单粒子密度矩阵中获取 Boys 局域分子轨道。该算法由两个步骤组成：密度矩阵的 Cholesky 分解以获得 Cholesky 分子轨道，以及随后的 Boys 局域化过程。基于稀疏矩阵技术和 Cholesky 分子轨道的局域性，已经提出了线性标度算法来实现这两个步骤的线性标度计算。本算法已应用于计算包括α-螺旋肽、水分子簇和蛋白质分子在内的多个系统的 Boys 局域轨道。说明性计算表明，使用本算法获得 Boys 局域轨道的计算时间随系统规模的增加呈渐近线性。
