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题名: Inner Space Perturbation Theory in Matrix Product States: Replacing Expensive Iterative Diagonalization
作者: Ren, Jiajun1; Yi, Yuanping2; Shuai, Zhigang1
刊名: JOURNAL OF CHEMICAL THEORY AND COMPUTATION
发表日期: 2016-10-01
卷: 12, 期:10, 页:4871-4878
收录类别: SCI
英文摘要: We propose an inner space perturbation theory (isPT) to replace the expensive iterative diagonalization in the standard density matrix renormalization group theory (DMRG). The retained reduced density matrix eigenstates are partitioned into the active and secondary space. The first-order wave function and the second- and third-order energies are easily computed by using one step Davidson iteration. Our formulation has several advantages including (i) keeping a balance between the efficiency and accuracy, (ii) capturing more entanglement with the same amount of computational time, (iii) recovery of the standard DMRG when all the basis states belong to the active space. Numerical examples for the polyacenes and periacene show that the efficiency gain is considerable and the accuracy loss due to the perturbation treatment is very small, when half of the total basis states belong to the active space. Moreover, the perturbation calculations converge in all our numerical examples.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35491
Appears in Collections:有机固体实验室_期刊论文

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作者单位: 1.Tsinghua Univ, Dept Chem, MOE Key Lab Organ OptoElect & Mol Engn, Beijing 100084, Peoples R China
2.Chinese Acad Sci, Inst Chem, BNLMS, Key Lab Organ Solids, Beijing 100190, Peoples R China
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