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Efficient representation of the linear density‐density response function
Author(s) -
Dreßler Christian,
Scherrer Arne,
Ahlert Paul,
Sebastiani Daniel
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26046
Subject(s) - representation (politics) , function (biology) , mathematics , political science , biology , evolutionary biology , law , politics
We present a thorough derivation of the mathematical foundations of the representation of the molecular linear electronic density‐density response function in terms of a computationally highly efficient moment expansion. Our new representation avoids the necessities of computing and storing numerous eigenfunctions of the response kernel by means of a considerable dimensionality reduction about from 10 3 to 10 1 . As the scheme is applicable to any compact, self‐adjoint, and positive definite linear operator, we present a general formulation, which can be transferred to other applications with little effort. We also present an explicit application, which illustrates the actual procedure for applying the moment expansion of the linear density‐density response function to a water molecule that is subject to a varying external perturbation potential. © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.

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