Large-scale multiplication with addition operation method and sy

Details Large-scale multiplication with addition operation method and sy Large-scale multiplication with addition operation method and sy

1998-02-27

2000-02-15

Malzahn, David H.

Electrical computers: arithmetic processing and calculating

Electrical digital calculating computer

Particular function performed

708501, 708446, G06F 1711

Patent

active

060264225

ABSTRACT:
Electron repulsion integrals are classified according to atomic nucleus coordinates, etc., coefficients are generated and are stored in a data memory, multiplication with addition operation is executed according to a product sum procedure of auxiliary integrals of recursive order 1 or less, and the result is stored in the data memory. Next, density matrix element is stored in the data memory, a multiplication with addition operation procedure of an electron repulsion integral of recursive order 2 not containing any procedure of recursive order 1 or less is generated, and an instruction memory is updated. Multiplication with addition operation is executed while data is read from the data memory, and the result is stored in the data memory. At the termination of the product sum procedure, calculation of electron repulsion integral gRstu is complete and the Fock matrix element value is updated. The Fock matrix element containing electron repulsion integral when a linear combination constant to minimize the expected value of molecule energy required for molecular orbital calculation is found is thus found by performing recursive multiplication with addition operation.

REFERENCES:
patent: 5719964 (1998-02-01), Linzer et al.
patent: 5784306 (1998-07-01), Ogletree
patent: 5847981 (1998-12-01), Kelley et al.
patent: 5859789 (1999-01-01), Sidwell
Shirakawa, S. et al., The Architecture of a Molecular Orbital calculation Engine (MOE), pp. 45-50.
Obara S. et al., "Efficient Recursive Computation of Molecular Integrals Over Cartesian Gaussian Functions", J. Chem Phys. 84(7), Apr. 1986.

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