Chemical Physics Letters, Vol.608, 24-27, 2014
Site-specific polarizabilities from analytic linear-response theory
We present an implementation of the partitioning of the molecular polarizability tensor (Krishtal et al. (2006) [15]) that explicitly employs the first-order electronic density from linear-response coupled-perturbed Kohn-Sham calculations. This new implementation provides a simple and robust tool to perform the partitioning analysis of the calculated electrostatic polarizability tensor at negligible additional computational effort. Comparison with numerical results for Si-3 and Na-20, and test calculations in all-transpolyacetylene oligomeric chains up to 250 angstrom long show the potential of this methodology to analyze the response of large molecules and clusters to electric fields. (c) 2014 Elsevier B.V. All rights reserved.