Computer Science

Computer Science ›› 2023, Vol. 50 ›› Issue (6): 81-85.doi: 10.11896/jsjkx.220500252

• High Performance Computing • Previous Articles     Next Articles

Study of Iterative Solution Algorithm of Response Density Matrix in Density Functional Perturbation Theory

LIU Renyu1,2, XU Zhiqian2,3, SHANG Honghui2, ZHANG Yunquan2   

  1. 1 College of Information Engineering,Dalian Ocean University,Dalian,Liaoning 116023,China
    2 State Key Laboratory of Computer Archintecture,Institute of Computing Technology,Chinese Academy of Sciences,Beijing 100190,China
    3 School of Computer and Control Engineering,University of Chinese Academy of Sciences,Beijing 100190,China
  • Received:2022-05-27 Revised:2022-09-22 Online:2023-06-15 Published:2023-06-06
  • About author:LIU Renyu,born in 1997,postgraduate.His main research interests include computer application technology and so on.SHANG Honghui,born in 1984,Ph.D,associate professor.Her main research interests include the development of the first-principles methods and their applications on the high-performance computer systems.
  • Supported by:
    Research and Development of CAE Cloud Service Platform for Complex Equipment funded by National Key Research and Development Program of China(2020YFB1709500).

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Abstract: For the problem of calculating the response density matrix in density-functional perturbation theory(DFPT),a new parallel solution method for the Sternheimer equation is proposed,i.e.,the Sternheimer equation is solved by the conjugate gra-dient algorithm and the matrix direct decomposition algorithm,and the two algorithms are implemented in the first-principles molecular simulation software FHI-aims.Experimental results show that the computational results using conjugate gradient algorithm and matrix direct decomposition algorithm are more accurate,with less error than those of traditional methods,and scalable,which verifies the correctness and validity of the solution of linear equations in the new Sternheimer equation.

Key words: Density-functional theory, Linear equations, Iterative algorithm

CLC Number: 

  • TP311.5
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