Efficient representation of the linear density-density response function
© 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 31 vom: 05. Dez., Seite 2712-2721 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article density functional perturbation theory density-density response function linear compact operator molecular interaction |
| Zusammenfassung: | © 2019 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. 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 103 to 101 . 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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| Beschreibung: | Date Revised 04.03.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26046 |