Efficient linear-scaling calculation of response properties: density matrix-based Laplace-transformed coupled-perturbed self-consistent field theory.
A density matrix-based Laplace reformulation of coupled-perturbed self-consistent field (CPSCF) theory is presented. It allows a direct, instead of iterative, solution for the integral-independent part of the density matrix-based CPSCF (D-CPSCF) equations [J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007)]. In this way, the matrix-multiplication overhead compared to molecular orbital-based solutions is reduced to a minimum, while at the same time, the linear-scaling behavior of D-CPSCF theory is preserved. The present Laplace-based equation solver is expected to be of general applicability.
Theoretische Chemie, Auf der Morgenstelle 8, Universität Tübingen, D-72076 Tübingen, Germany.
Matthias
M
Beer
Christian
C
Ochsenfeld
D011789:Quantum Theory; D013997:Time Factors