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

DOI10.1016/J.CPC.2012.09.002MaRDI QIDQ743338zbMATH OpenOpenAlexFDO

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

Publication date 24 September 2014

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

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

zbMATH Keywords

BLASHamiltonian overlapquantum many-body problem

Mathematics Subject Classification ID

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

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.

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Cited in

(3)

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

Describes a project that uses

Uses Software

• Algorithm 679

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