IMECH-IR  > 高温气体动力学国家重点实验室
Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals
Teng H; Fujiwara T; Hoshi T; Sogabe T; Zhang SL; Yamamoto S; Teng, H (reprint author), Chinese Acad Sci, Inst Mech, Beijing 100080, Peoples R China
Source PublicationPhysical Review B
2011
Volume83Issue:16Pages:165103
ISSN1098-0121
AbstractThe need for large-scale electronic structure calculations arises recently in the field of material physics, and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the generalized shifted conjugate orthogonal conjugate gradient method, the generalized Lanczos method, and the generalized Arnoldi method. They are the solver methods of large simultaneous linear equations of the one-electron Schrodinger equation and map the whole Hilbert space to a small subspace called the Krylov subspace. These methods are applied to systems of fcc Au with the NRL tight-binding Hamiltonian [F. Kirchhoff et al., Phys. Rev. B 63, 195101 (2001)]. We compare results by these methods and the exact calculation and show them to be equally accurate. The system size dependence of the CPU time is also discussed. The generalized Lanczos method and the generalized Arnoldi method are the most suitable for the large-scale molecular dynamics simulations from the viewpoint of CPU time and memory size.
KeywordMolecular-dynamics Simulations Systems
Subject AreaPhysics
DOI10.1103/PhysRevB.83.165103
URL查看原文
Indexed BySCI
Language英语
WOS IDWOS:000289192100002
WOS KeywordMOLECULAR-DYNAMICS ; SIMULATIONS ; SYSTEMS
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
Funding OrganizationT. Fujiwara expresses sincere thanks to TOYOTA Motor Corporation for the financial support. Numerical calculation was partly carried out using the supercomputer facilities of the Institute for Solid State Physics, University of Tokyo.
Classification二类/Q1
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/45175
Collection高温气体动力学国家重点实验室
Corresponding AuthorTeng, H (reprint author), Chinese Acad Sci, Inst Mech, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Teng H,Fujiwara T,Hoshi T,et al. Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals[J]. Physical Review B,2011,83(16):165103.
APA Teng H.,Fujiwara T.,Hoshi T.,Sogabe T.,Zhang SL.,...&Teng, H .(2011).Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals.Physical Review B,83(16),165103.
MLA Teng H,et al."Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals".Physical Review B 83.16(2011):165103.
Files in This Item: Download All
File Name/Size DocType Version Access License
SCI-J2011100.pdf(979KB) 开放获取--View Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Teng H]'s Articles
[Fujiwara T]'s Articles
[Hoshi T]'s Articles
Baidu academic
Similar articles in Baidu academic
[Teng H]'s Articles
[Fujiwara T]'s Articles
[Hoshi T]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Teng H]'s Articles
[Fujiwara T]'s Articles
[Hoshi T]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: SCI-J2011100.pdf
Format: Adobe PDF
This file does not support browsing at this time
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.