论文信息 - An improved criterion for evaluating the efficiency of two-electron integral algorithms

An improved criterion for evaluating the efficiency of two-electron integral algorithms

Abstract We present a general criterion for theoretical performance assessment of algorithms for two-electron integral computation which is appropriate for most modern computers. The new prescription is to minimize the total number of memory references in the algorithm, as opposed to the traditional approach of minimizing the total number of floating-point operations. CPU timings on a range of machines demonstrate that memory operations are better correlated to machine cycles than are floating-point operations.

Michael J. Frisch | Ross H. Nobes | Benny G. Johnson | Peter M. W. Gill | Douglas J. Fox

[1] Michel Dupuis,et al. Numerical integration using rys polynomials , 1976 .

[2] Roland Lindh,et al. The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two‐electron integral evaluation , 1991 .

[3] Michel Dupuis,et al. Computation of electron repulsion integrals using the rys quadrature method , 1983 .

[4] Martin Head-Gordon,et al. Efficient computation of two-electron - repulsion integrals and their nth-order derivatives using contracted Gaussian basis sets , 1990 .

[5] E. Davidson,et al. One- and two-electron integrals over cartesian gaussian functions , 1978 .

[6] Benny G. Johnson,et al. The efficient transformation of (m0|n0) to (ab|cd) two-electron repulsion integrals , 1993 .

[7] Shigeru Obara,et al. Efficient recursive computation of molecular integrals over Cartesian Gaussian functions , 1986 .

[8] Henry F. Schaefer,et al. New variations in two-electron integral evaluation in the context of direct SCF procedures , 1991 .

[9] I. Panas. Two-electron integrals and integral derivatives revisited , 1991 .

[10] Martin Head-Gordon,et al. A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations , 1988 .

[11] Benny G. Johnson,et al. Computing molecular electrostatic potentials with the PRISM algorithm , 1993 .