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231225s2017 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24912
|2 doi
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|a pubmed24n0915.xml
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Nakano, Masahiko
|e verfasserin
|4 aut
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| 245 |
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|a Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions
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|c 2017
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2017 Wiley Periodicals, Inc.
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|a We have implemented a linear-scaling divide-and-conquer (DC)-based higher-order coupled-cluster (CC) and Møller-Plesset perturbation theories (MPPT) as well as their combinations automatically by means of the tensor contraction engine, which is a computerized symbolic algebra system. The DC-based energy expressions of the standard CC and MPPT methods and the CC methods augmented with a perturbation correction were proposed for up to high excitation orders [e.g., CCSDTQ, MP4, and CCSD(2)TQ ]. The numerical assessment for hydrogen halide chains, polyene chains, and first coordination sphere (C1) model of photoactive yellow protein has revealed that the DC-based correlation methods provide reliable correlation energies with significantly less computational cost than that of the conventional implementations. © 2017 Wiley Periodicals, Inc
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a divide-and-conquer method
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|a electron-correlation theory
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| 650 |
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|a linear-scaling
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| 650 |
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|a tensor contraction engine
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| 700 |
1 |
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|a Yoshikawa, Takeshi
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Hirata, So
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Seino, Junji
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Nakai, Hiromi
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 38(2017), 29 vom: 05. Nov., Seite 2520-2527
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:38
|g year:2017
|g number:29
|g day:05
|g month:11
|g pages:2520-2527
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.24912
|3 Volltext
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