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Open AccessArticle

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

Faculty of Chemistry and Food Chemistry, Technische Universität Dresden, Bergstraße 66c, 01069 Dresden, Germany
Academic Editor: Ángel Martín Pendás
Molecules 2020, 25(8), 1771; https://doi.org/10.3390/molecules25081771
Received: 27 February 2020 / Revised: 31 March 2020 / Accepted: 3 April 2020 / Published: 13 April 2020
(This article belongs to the Special Issue Advances in the Theory of Chemical Bonding)
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on the bifunctional formalism, i.e., it uses both the density and the Pauli potential as two separate variables. While providing the exact Kohn-Sham Pauli kinetic energy when the orbital-based Kohn-Sham data are used, the bifunctional formalism allows for approximations of the functional derivative which are orbital-free. In its first implementation, the atomic fragment approach uses atoms in their ground state to model the Pauli potential. Here, it is tested how artificial closed-shell fragments with non-integer electron occupation perform regarding the prediction of bond lengths of diatomics. Such fragments can sometimes mimic the electronic structure of a molecule better than groundstate fragments. It is found that bond lengths may indeed be considerably improved in some of the tested diatomics, in accord with predictions based on the electronic structure. View Full-Text
Keywords: orbital-free density functional theory; bifunctional; Pauli potential; Pauli kinetic energy; chemical bonding; real space; atomic fragment approach orbital-free density functional theory; bifunctional; Pauli potential; Pauli kinetic energy; chemical bonding; real space; atomic fragment approach
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MDPI and ACS Style

Finzel, K. Equilibrium Bond Lengths from Orbital-Free Density Functional Theory. Molecules 2020, 25, 1771. https://doi.org/10.3390/molecules25081771

AMA Style

Finzel K. Equilibrium Bond Lengths from Orbital-Free Density Functional Theory. Molecules. 2020; 25(8):1771. https://doi.org/10.3390/molecules25081771

Chicago/Turabian Style

Finzel, Kati. 2020. "Equilibrium Bond Lengths from Orbital-Free Density Functional Theory" Molecules 25, no. 8: 1771. https://doi.org/10.3390/molecules25081771

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