Title: Efficient computation of Hamiltonian matrix elements between non-orthogonal Slater determinants
Authors: Utsuno, Yutaka ×
Shimizu, Noritaka
Otsuka, Taka
Abe, Takashi #
Issue Date: 2013
Publisher: North-Holland Pub. Co.
Series Title: Computer Physics Communications vol:184 issue:1 pages:102-108
Abstract: We present an efficient numerical method for computing Hamiltonian matrix elements between nonorthogonal
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 ∼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
ISSN: 0010-4655
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Non-KU Leuven Association publications
× corresponding author
# (joint) last author

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