期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 184, 期 1, 页码 102-108出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2012.09.002
关键词
Quantum many-body problem; Hamiltonian overlap; BLAS
资金
- MEXT [21740204, 20105003, 20244022, 23244049]
- HPCI Strategic Program of MEXT
- Grants-in-Aid for Scientific Research [21740204] Funding Source: KAKEN
We present an efficient numerical method for computing Hamiltonian matrix elements between non-orthogonal Slater determinants, focusing on the most time-consuming component of the calculation that involves a sparse array. In the usual case where many matrix elements should be calculated, this computation can be transformed into a multiplication of dense matrices. It is demonstrated that the present method based on the matrix-matrix multiplication attains similar to 80% of the theoretical peak performance measured on systems equipped with modern microprocessors, a factor of 5-10 better than the normal method using indirectly indexed arrays to treat a sparse array. The reason for such different performances is discussed from the viewpoint of memory access. (C) 2012 Elsevier B.V. All rights reserved.
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