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Math. Comput. Appl. 2015, 20(2), 111-120; doi:10.3390/mca20010120

Visual and Computational Comparison of Functionals Used in Density Functional Theory

Computational Science and Engineering Department and Physics Department, North Carolina A&T State University, Greensboro, NC 27410, USA
Published: 1 August 2015
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Abstract

This work presents the visual and quantitative comparison of Density Functional Theory (DFT) exchange-correlation energy Exc functionals with Coupled Cluster with Single and Double excitations (CCSD) calculations (and experiment where possible). The Exc functional is an approximate term which is a component of the total energy of a molecule. This comparison is based on visualizing the differences of computed properties, such as the charge density, geometry and other molecular properties between the functional and a CCSD calculation. In this work, this visual comparison for a set of functionals using a set of small molecules is presented to elucidate the method. Specifically, this visual comparison of the local molecular properties includes the charge density and electron localization function and global molecular properties such as molecular geometry for each DFT functional compared with a CCSD calculation. Note, that the differences of the particular computed properties are computed visually.
Keywords: DFT functionals; electronic structure; n-body Schrödinger Equation DFT functionals; electronic structure; n-body Schrödinger Equation
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Flurchick, K.M. Visual and Computational Comparison of Functionals Used in Density Functional Theory. Math. Comput. Appl. 2015, 20, 111-120.

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