The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set
文献类型：期刊论文
| 作者 | Shang, Honghui |
| 刊名 | AIP ADVANCES
 |
| 出版日期 | 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 |
| 源URL | [http://119.78.100.204/handle/2XEOYT63/16302]  |
| 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 |
| 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. |
入库方式： OAI收割
来源：计算技术研究所
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