2003/12/31 by Valéry Weber, Valery Weber, Anders M. N. Niklasson +2 · 1 citation
Mathematics · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Density functional theory #Electric field #Exponential function #Linear scale #Mathematical analysis #Mathematics #Perturbation theory (quantum mechanics) #Physics #Polarizability #Projection (relational algebra) #Quantum electrodynamics #Quantum mechanics #Scaling #Spectroscopy and Quantum Chemical Studies #Theoretical and Computational Physics #Time-dependent density functional theory #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.92.193002
4.25 pages in PRL format, 2 figures
arxiv created 2004/03/13 · openalex publication_date 2004/05/14 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.