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Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals

文献类型：期刊论文

作者Shang, Honghui1; Yang, Jinlong2
刊名FRONTIERS IN CHEMISTRY
出版日期2020-11-10
卷号8页码:6
关键词MP2 NAO real-space Hartree– Fock periodic system
ISSN号2296-2646
DOI10.3389/fchem.2020.589992
英文摘要We present an implementation of the canonical and Laplace-transformed formulation of the second-order Moller-Plesset perturbation theory under periodic boundary conditions using numerical atomic orbitals. To validate our approach, we show that our results of the Laplace-transformed MP2 correlation correction for the total energy and the band gap are in excellent agreement with the results of the canonical MP2 formulation. We have calculated the binding energy curve for the stacked trans-polyacetylene at the Hartree-Fock + MP2 level as a preliminary application.
资助项目Strategic Priority Research Program of Chinese Academy of Sciences[CARCH4205] ; Strategic Priority Research Program of Chinese Academy of Sciences[CARCH4411] ; National Natural Science Foundation of China[XDC01040100] ; [22003073]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000591651700001
出版者FRONTIERS MEDIA SA
源URL[http://119.78.100.204/handle/2XEOYT63/16115]  
专题中国科学院计算技术研究所期刊论文_英文
通讯作者Shang, Honghui; Yang, Jinlong
作者单位1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing, Peoples R China
2.Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei, Peoples R China
推荐引用方式
GB/T 7714		 Shang, Honghui,Yang, Jinlong. Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals[J]. FRONTIERS IN CHEMISTRY,2020,8:6.
APA Shang, Honghui,&Yang, Jinlong.(2020).Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals.FRONTIERS IN CHEMISTRY,8,6.
MLA Shang, Honghui,et al."Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals".FRONTIERS IN CHEMISTRY 8(2020):6.

入库方式： OAI收割

来源：计算技术研究所

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