Efficient computation of Hamiltonian matrix elements between non-orthogonal Slater determinants

DOI10.1016/J.CPC.2012.09.002zbMATH Open1296.81010arXiv1202.2957OpenAlexW1975560892MaRDI QIDQ743338FDOQ743338

Authors: Yutaka Utsuno, Noritaka Shimizu, Takaharu Otsuka, Takashi Abe 

Publication date: 24 September 2014

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: 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 $sim$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.

Full work available at URL: https://arxiv.org/abs/1202.2957

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zbMATH Keywords

BLASquantum many-body problemHamiltonian overlap

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70)

Cited In (3)

• Efficient update of determinants for many-electron wave function overlaps
• High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods
• Spin summations: a high-performance perspective

Uses Software

• Algorithm 679

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