Density Functional Theory under the Bubbles and Cube Numerical Framework

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http://hdl.handle.net/10138/241803

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Parkkinen , P , Xu , W-H , Solala , E & Sundholm , D 2018 , ' Density Functional Theory under the Bubbles and Cube Numerical Framework ' , Journal of Chemical Theory and Computation , vol. 14 , no. 8 , pp. 4237-4245 . https://doi.org/10.1021/acs.jctc.8b00456

Title: Density Functional Theory under the Bubbles and Cube Numerical Framework
Author: Parkkinen, Pauli; Xu, Wen-Hua; Solala, Eelis; Sundholm, Dage
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2018-08
Language: eng
Number of pages: 9
Belongs to series: Journal of Chemical Theory and Computation
ISSN: 1549-9618
URI: http://hdl.handle.net/10138/241803
Abstract: Density functional theory within the Kohn-Sham density functional theory (KS-DFT) ansatz has been implemented into our bubbles and cube real-space molecular electronic structure framework, where functions containing steep cusps in the vicinity of the nuclei are expanded in atom-centered one-dimensional (1D) numerical grids multiplied with spherical harmonics (bubbles). The remainder, i.e., the cube, which is the cusp-free and smooth difference between the atomic one-center contributions and the exact molecular function, is represented on a three-dimensional (3D) equidistant grid by using a tractable number of grid points. The implementation of the methods is demonstrated by performing 3D numerical KS-DFT calculations on light atoms and small molecules. The accuracy is assessed by comparing the obtained energies with the best available reference energies.
Subject: MULTIRESOLUTION QUANTUM-CHEMISTRY
FAST MULTIPOLE METHOD
HARTREE-FOCK PROGRAM
KOHN-SHAM EQUATION
CORRELATION ENERGIES
DIATOMIC-MOLECULES
MULTIWAVELET BASES
INTEGRATION SCHEME
EFFICIENT
EXCHANGE
116 Chemical sciences
114 Physical sciences
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