| 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 Publication | Physical Review B
 |
| 2011 | |
| Volume | 83Issue:16Pages:165103 |
| ISSN | 1098-0121 |
| Abstract | The 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. |
| Keyword | Molecular-dynamics Simulations Systems |
| Subject Area | Physics |
| DOI | 10.1103/PhysRevB.83.165103 |
| URL | 查看原文 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000289192100002 |
| WOS Keyword | MOLECULAR-DYNAMICS ; SIMULATIONS ; SYSTEMS |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| Funding Organization | T. 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 | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/45175 |
| Collection | 高温气体动力学国家重点实验室 |
| Corresponding Author | Teng, 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. |
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