【作者】 黄超； 肖云龙； 刘文剑；

【Author】 Chao Huang;Yunlong Xiao;Wenjian Liu;Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chemistry,State Key Laboratory of Rare Earth Materials Chemistry and Applications,College of Chemistry and Molecular Engineering,and Center for Computational Science and Engineering,Peking University;

【机构】 北京大学化学与分子工程学院理论与计算化学研究所北京分子科学国家实验室稀土材料化学及应用国家重点实验室；

【摘要】 提出一种子空间迭代方法(iVI),使用"先静态后动态再静态"框架处理强相关基向量,用以计算大对称矩阵的外部本征对或内部本征对。iVI方法使用固定大小的搜索空间,并能快速单调地从上方收敛到准确的本征对上,并通过计算数学矩阵和物理矩阵验证了iVI方法的效率。推荐使用CIPSI初始猜测和iVI-Buf(0+2)来进行计算。更多还原

【Abstract】 Based on the generic ‘static-dynamic-static’ framework for strongly coupled basis vectors [Theor. Chem. Acc. 133(2014) 1481], an iterative Vector Interaction(iVI) method is proposed for computing multiple exterior or interior eigenpairs of large symmetric matrices. Although it works with a fixed-dimensional search subspace, iVI can converge quickly and monotoni-cally from above to the exact exterior/interior roots. The efficacy of iVI is demonstrated by taking both mathematical and physical matrices as examples. CIPSI guess and Buf(0+2) are recommended.更多还原