A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme |
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Authors: | Christian Ochsenfeld Martin Head-Gordon |
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Institution: | Department of Chemistry, University of California at Berkeley, Berkeley, CA 94720, USA |
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Abstract: | To exploit the exponential decay found in numerical studies for the density matrix and its derivative with respect to nuclear displacements, we reformulate the coupled perturbed self-consistent field (CPSCF) equations and a quadratically convergent SCF (QCSCF) method for Hartree-Fock and density functional theory within a local density matrix-based scheme. Our D-CPSCF (density matrix-based CPSCF) and D-QCSCF schemes open the way for exploiting sparsity and to achieve asymptotically linear scaling of computational complexity with molecular size (M), in case of D-CPSCF for all
(M) derivative densities. Furthermore, these methods are even for small molecules strongly competitive to conventional algorithms. |
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