title: Ab initio linear scaling response theory: electric polarizability by perturbed projection.
abstract: A linear scaling method for calculation of the static ab initio response within self-consistent field theory is developed and applied to the calculation of the static electric polarizability. The method is based on the density matrix perturbation theory [Phys. Rev. Lett. 92, 193001 (2004)]], obtaining response functions directly via a perturbative approach to spectral projection. The accuracy and efficiency of the linear scaling method is demonstrated for a series of three-dimensional water clusters at the RHF/6-31G(**) level of theory. The locality of the response under a global electric field perturbation is numerically demonstrated by the approximate exponential decay of derivative density matrix elements.
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA. vweber@t12.lanl.gov
authors.forename: Valéry
authors.initials: V
authors.lastname: Weber
authors.forename: Anders M N
authors.initials: AM
authors.lastname: Niklasson
authors.forename: Matt
authors.initials: M
authors.lastname: Challacombe