Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 113, Issue 20, Pages 8908-8917Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1318745
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A reformulation of general time-dependent Hartree-Fock and Kohn-Sham response theories that refers strictly to the atomic-orbital basis is presented. It is based on a recently proposed exponential parametrization of the one-electron atomic-orbital density matrix. In the presented formulation, only matrix multiplications and additions of sparse matrices are needed to compute the response functions and linear scaling with system size may, therefore, be obtained. Thus, this formalism is well suited to the computation of dynamic and static properties for large molecules at the Hartree-Fock and Kohn-Sham density-functional levels of theory. (C) 2000 American Institute of Physics. [S0021-9606(00)30643-2].
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