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
刊名	FRONTIERS IN CHEMISTRY
	2020-11-10
卷号	8 页码:6
关键词	MP2 NAO real-space Hartree– Fock periodic system
ISSN号	2296-2646
DOI	10.3389/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
出版者	FRONTIERS MEDIA SA
WOS记录号	WOS:000591651700001
内容类型	期刊论文
源URL	[http://119.78.100.204/handle/2XEOYT63/16115]
专题	中国科学院计算技术研究所
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.