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Compact representation of generalized molecular polarizabilities and efficient calculation of polarization energy in an arbitrary electric field
  • Krzysztof Wolinski,
  • Peter Pulay
Krzysztof Wolinski
Maria Curie-Sklodowska University

Corresponding Author:[email protected]

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Peter Pulay
Mildred B. Cooper Chair in Bioinformatics Research
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Generalized polarizabilities and the molecular charge distribution can describe the response of a molecule in an arbitrary static electric field up to second order. Depending on the expansion functions used to describe the perturbing potential, the generalized polarizability matrix can have rather large dimension (~1000). This matrix is the discretized version of the density response function or electronic susceptibility. Diagonalizing and truncating it can lead to significant (over an order of magnitude) speed-up in simulations. We have analyzed the convergence behavior of the generalized polarizability using a plane wave basis for the potential. The eigenfunctions of the generalized polarizability matrix are the natural polarization potentials. They are potentially useful to construct efficient polarizability models for molecules.
25 May 2021Submitted to International Journal of Quantum Chemistry
25 May 2021Submission Checks Completed
25 May 2021Assigned to Editor
25 May 2021Reviewer(s) Assigned
01 Jul 2021Review(s) Completed, Editorial Evaluation Pending
05 Jul 2021Editorial Decision: Revise Minor
26 Jul 20211st Revision Received
27 Jul 2021Submission Checks Completed
27 Jul 2021Assigned to Editor
27 Jul 2021Reviewer(s) Assigned
27 Jul 2021Review(s) Completed, Editorial Evaluation Pending
27 Jul 2021Editorial Decision: Accept
05 Aug 2021Published in International Journal of Quantum Chemistry. 10.1002/qua.26792