The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set

doi:10.1063/5.0029361

	The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set
	Shang, Honghui
刊名	AIP ADVANCES
	2021
卷号	11 期号:1 页码:10
DOI	10.1063/5.0029361
英文摘要	We present an efficient perturbative method to get the response density matrix using localized non-orthogonal basis sets. This scheme is based on the solution of the coupled perturbed self-consistent field equation with the Sternheimer approach, which only requires the occupied states and avoids a sum over unoccupied states. We present a complete derivation of the Sternheimer approach to perturbation theory within the framework of the linear combination of atomic orbitals. To demonstrate the capabilities of this method, we have implemented it in the all-electron Fritz Haber Institute ab initio molecular simulation package and applied it to benchmark molecules. For the response properties with respect to the atomic displacement and to the homogeneous electric field, the results are in excellent agreement with those of the previous traditional method and fully validate this Sternheimer approach.
资助项目	NSFC[22003073] ; NSFC[CARCH (4205)]
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000609445800001
内容类型	期刊论文
源URL	[http://119.78.100.204/handle/2XEOYT63/16302]
专题	中国科学院计算技术研究所
通讯作者	Shang, Honghui
作者单位	Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Shang, Honghui. The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set[J]. AIP ADVANCES,2021,11(1):10.
APA	Shang, Honghui.(2021).The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set.AIP ADVANCES,11(1),10.
MLA	Shang, Honghui."The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set".AIP ADVANCES 11.1(2021):10.