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  1. A500 情報学部/情報学研究科・情報文化学部・情報科学研究科
  2. A500a 雑誌掲載論文
  3. 学術雑誌

Direct determination of the quantum-mechanical density matrix: Parquet theory

http://hdl.handle.net/2237/8741
275d6842-2a17-4cb0-b2ae-d802ebddfe92
名前 / ファイル ライセンス アクション
PhysRevA59-4133.pdf PhysRevA59-4133.pdf (289.4 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2007-09-06
タイトル
タイトル Direct determination of the quantum-mechanical density matrix: Parquet theory
著者 Yasuda, Koji

× Yasuda, Koji

WEKO 19056

Yasuda, Koji

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権利
権利情報 Copyright: American Physical Society, All rights reserved.
抄録
内容記述 The methods used to determine the reduced density matrix (RDM) of the ground and excited states, the finite-temperature systems, and the large systems without using the wave function by solving the density equation were discussed. We examined the foundations to reconstruct the higher-order RDMs of the ground and excited states and the finite-temperature systems in terms of the lower-order RDMs. We presented the equation to determine the RDMs of the finite-temperature systems directly and showed that only the exact RDMs satisfy the equation. Our previous approximation for third- and fourth-order RDMs of the ground state [H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996)] was reformulated, and the accuracy of this approximation for the excited states was examined. The structure of the nth order energy density matrix (n-EDM) was analyzed, and the calculation method which sums up the Parquet diagram of the 2-EDM without explicitly constructing the third- and fourth-order RDMs was reported. This approximation is more accurate than the previous second-order approximation and also includes the infinite series of bubble and ladder Green’s function diagrams. Such a method is necessary to apply the density-equation method to large systems, such as polymers, metals, and semiconductors. The new approximation together with the density equation was applied to the ground states of some molecules including CO, C2H2, C3H8, and C4H10 , and the excited states of the Be atom and Li2 molecule. The calculated energies were as accurate as the exact or coupled-cluster single and double excitations with triples included noniteratively, and the energy errors of the second-order approximation were significantly reduced. The calculated 2-RDMs almost satisfied important representability conditions while the 1-RDMs were exactly ensemble representable. These results demonstrate that the density equation offers a new quantitative method for treating electron correlations. The relationship between the iterative procedure and the finite-temperature density-equation method was discussed.
内容記述タイプ Abstract
出版者
出版者 American Physical Society
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
DOI
関連識別子
識別子タイプ DOI
関連識別子 http://dx.doi.org/10.1103/PhysRevA.59.4133
書誌情報 PHYSICAL REVIEW A

巻 59, 号 6, p. 4133-4149, 発行日 1999-06
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/8741
識別子タイプ HDL
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