Generalized doubly symbolic formulation for integral-driven direct configuration interaction method |
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Authors: | Yuji Mochizuki Naoki Nishi Yukio Hirahara Toshikazu Takada |
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Institution: | (1) Department of Exploratory Research, Fundamental Research Laboratories, NEC Corporation, Miyukigaoka 34, Tsukuba, 305 Ibaraki, Japan;(2) Department of Computer System Research, C&C Research Laboratories, NEC Corporation, Miyazkidai 4-1-1, Miyamaeku, Kawasaki, 216 Kanagawa, Japan;(3) Network Integration Division, NEC Informatec Systems Corporation, Miyukigaoka 34, Tsukuba, 305 Ibaraki, Japan |
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Abstract: | Summary A direct configuration interaction (CI) scheme using the generalized double symbolism both for the external space and for the internal space is proposed in an integral-driven context. The reason why the double symbolism is used in the present formulation is that the main target is in investigating large molecular systems. The integrals, configuration state functions, and energy expressions are systematically classified in terms of the orbital labels and their mutual relations. Various types of CI wavefunctions can be set up flexibly. The resulting structure of integral processings in the sigma vector construction is complicated. The number of unique loop types for two-electron integrals is 1325. Because the parallel architecture is gaining importance in the recent computational platforms, the parallelism is also addressed. |
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Keywords: | Configuration interaction Integral processing Symbolic expression Parallelism |
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