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

doi:10.3389/fchem.2020.589992

	Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals
	Shang, Honghui 1; Yang, Jinlong 2
	2020-11-10
发表期刊	FRONTIERS IN CHEMISTRY
ISSN	2296-2646
卷号	8 页码:6
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.
关键词	MP2 NAO real-space Hartree– Fock periodic system
DOI	10.3389/fchem.2020.589992
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000591651700001
出版者	FRONTIERS MEDIA SA
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/16116
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.