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题名: Time-dependent Density Functional-based Tight-bind Method Efficiently Implemented with OpenMP Parallel and GPU Acceleration
作者: Fan, Guo-hong1;  Han, Ke-li1;  He, Guo-zhong1
关键词: Density-functional theory ;  Tight-binding method ;  Time-dependent density functional theory ;  Excited state ;  Graphical processing unit ;  Krylov iterative algorithm ;  Sparse matrix ;  OpenMP
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-12-01
DOI: 10.1063/1674-0068/26/06/635-645
卷: 26, 期:6, 页:635-645
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The time-dependent density functional-based tight-bind (TD-DFTB) method is implemented on the multi-core and the graphical processing unit (GPU) system for excited state calculations of large system with hundreds or thousands of atoms. Sparse matrix and OpenMP multithreaded are used for building the Hamiltonian matrix. The diagonal of the eigenvalue problem in the ground state is implemented on the GPUs with double precision. The GPU-based acceleration fully preserves all the properties, and a considerable total speedup of 8.73 can be achieved. A Krylov-space-based algorithm with the OpenMP parallel and GPU acceleration is used for finding the lowest eigenvalue and eigenvector of the large TDDFT matrix, which greatly reduces the iterations taken and the time spent on the excited states eigenvalue problem. The Krylov solver with the GPU acceleration of matrix-vector product can converge quickly to obtain the final result and a notable speed-up of 206 times can be observed for system size of 812 atoms. The calculations on serials of small and large systems show that the fast TD-DFTB code can obtain reasonable result with a much cheaper computational requirement compared with the first-principle results of CIS and full TDDFT calculation.
关键词[WOS]: SCC-DFTB METHOD ;  GENERALIZED-GRADIENT-APPROXIMATION ;  CONFIGURATION-INTERACTION SINGLES ;  PHOTOACTIVE YELLOW PROTEIN ;  AUXILIARY BASIS-SETS ;  SEMIEMPIRICAL METHODS ;  EXCITATION-ENERGIES ;  COULOMB POTENTIALS ;  COMPLEX MATERIALS ;  EXCITED-STATES
语种: 英语
WOS记录号: WOS:000330591600004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137992
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Fan, Guo-hong,Han, Ke-li,He, Guo-zhong. Time-dependent Density Functional-based Tight-bind Method Efficiently Implemented with OpenMP Parallel and GPU Acceleration[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2013,26(6):635-645.
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