Lattice dynamics calculations based on density-functional perturbation theory in real space

Shang Honghui; Carbogno Christian; Rinke Patrick; Scheffler Matthias

首页> 外文期刊>Computer physics communications >Lattice dynamics calculations based on density-functional perturbation theory in real space

【24h】

Lattice dynamics calculations based on density-functional perturbation theory in real space

机译：基于实际空间密度函数扰动理论的格子动力学计算

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered orbitals as basis functions is demonstrated exemplarily for the all electron Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The convergence of the calculations with respect to numerical parameters is carefully investigated and a systematic comparison with finite-difference approaches is performed both for finite (molecules) and extended (periodic) systems. Finally, the scaling tests and scalability tests on massively parallel computer systems demonstrate the computational efficiency. (C) 2017 The Authors. Published by Elsevier B.V.

机译：None

著录项

来源
《Computer physics communications》 |2017年第1期|共21页
作者
Shang Honghui; Carbogno Christian; Rinke Patrick; Scheffler Matthias;
展开▼
作者单位

Fritz Haber Inst Max Planck Gesell Faradayweg 4-6 D-14195 Berlin Germany;

Fritz Haber Inst Max Planck Gesell Faradayweg 4-6 D-14195 Berlin Germany;

Fritz Haber Inst Max Planck Gesell Faradayweg 4-6 D-14195 Berlin Germany;

Fritz Haber Inst Max Planck Gesell Faradayweg 4-6 D-14195 Berlin Germany;

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类计算机的应用;
关键词
Lattice dynamics; Density-function theory; Density-functional perturbation theory; Atom-centered basis functions;

机译：晶格动力学;密度 - 函数理论;密度函数扰动理论;以原子为本的基本函数;

相似文献

外文文献
中文文献
专利

1. Lattice dynamics properties of chalcopyrite ZnSnP2: Density-functional calculations by using a linear response theory [J] . You Yu, Yu-Jing Dong, Yan-Hong Shen, 中国物理：英文版 . 2017,第004期
2. Study on lattice vibrational properties and Raman spectra of Bi2Te3 based on density-functional perturbation theory [J] . Feng Song-Ke, Li Shuang-Ming, Fu Heng-Zhi 中国物理：英文版 . 2014,第008期
3. Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of Ba2ZnWO6 [J] . Guo San-Dong 中国物理：英文版 . 2013,第006期
4. Fast impurity solver for dynamical mean field theory based on second order perturbation around the atomic limit [J] . 庄嘉宁, 刘青梅, 方忠, 中国物理：英文版 . 2010,第008期
5. First-Principles Calculations for Extremely Large Systems by Parallel Computations Based on the Order-N~3 Real-Space Density-Functional Theory [J] . Jun-Ichi Iwata Journal of computational and theoretical nanoscience . 2009,第12期

机译：基于N〜3阶实空间密度泛函理论的并行计算极大型系统的第一性原理
6. The Sternheimer approach to all-electron real-space density-functional perturbation theory with atomic basis set [J] . Honghui Shang AIP Advances . 2021,第1期

机译：用原子基础集的级联实际密度函数扰动理论的终身思考
7. Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory [J] . Shang Honghui, Liang WanZhen, Zhang Yunquan, Computer physics communications . 2021,第1期

机译：高效的平行线性缩放方法，以获得全电子真空空间密度 - 功能扰动理论的响应密度矩阵
8. Large-Scale Electronic Structure Calculations with Real-Space grid Density-Functional Theory code [C] . Jun-Ichi Iwata International Conference on Simulation Technology . 2015

机译：具有真实空间网格密度功能理论代码的大规模电子结构计算
9. Application of perturbation theory to lattice calculations based on method of cyclic characteristics. [D] . Assawaroongruengchot, Monchai. 2007

机译：基于循环特性方法的摄动理论在晶格计算中的应用。
10. Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space [O] . Johannes Flick, Michael Ruggenthaler, Heiko Appel, 2015

机译：量子电动力学密度泛函理论的Kohn-Sham方法：真实空间中与时间有关的精确有效电位
11. Lattice dynamics calculations based on density-functional perturbation theory in real space [O] . Shang, H., Carbogno, C., Rinke, P., 2017

机译：基于密度泛函理论的真实空间格子动力学计算
12. An Exact Real Space Renormallzatlon Group and New Truncation Algorithms for Lattice Theories [R] . Helen R. Quinn, Marvin Welnstein 1981

机译：一个精确的真实空间Renormallzatlon群和格子理论的新截断算法

Lattice dynamics calculations based on density-functional perturbation theory in real space

摘要

著录项

相似文献

相关主题

期刊订阅