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Journal of Chemical Physics / Volume 104 / Issue 7

J. Chem. Phys. 104, 2620 (1996); http://dx.doi.org/10.1063/1.470986 (10 pages)

A J matrix engine for density functional theory calculations

Christopher A. White and Martin Head‐Gordon

Department of Chemistry, University of California, Berkeley, Berkeley, California 94720

(Received 8 September 1995; accepted 2 November 1995)

We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree–Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix ‘‘engine’’ which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp‖pp) class of integrals with speedups increasing to over ten times for (ff‖ff ) integrals. © 1996 American Institute of Physics.

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KEYWORDS and PACS

Keywords

DENSITY FUNCTIONAL METHOD, COULOMB FIELD, DENSITY MATRIX, ELECTRONIC STRUCTURE, GAUSS FUNCTION, HARTREE−FOCK METHOD, MATRIX ELEMENTS, MOLECULAR STRUCTURE, SELF−CONSISTENT FIELD

PACS

  • 31.10.+z

    Theory of electronic structure, electronic transitions, and chemical binding

  • 31.15.E-

    Density-functional theory

  • 31.15.xr

    Self-consistent-field methods

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.470986

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

For access to fully linked references, you need to log in.
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