Linear scaling computation of the Fock matrix

Challacombe, Matt; Schwegler, Eric
April 1997
Journal of Chemical Physics;4/1/1997, Vol. 106 Issue 13, p5526
Academic Journal
Focuses on the computation of the Fock matrix as the limiting factor in the application of Hartree-Fock and hybrid Hartree-Fock/density functional theories to larger systems. Dominance of the computation of the Fock matrix by calculation of the Coulomb and exchange matrices; Visualization of the electrostatic potentials of charybdotoxin and the tetramerization monomer of p53.


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