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Improving the energies of approximate wave functions using the concepts of density functional theory
Author(s) -
Pearson Ralph G.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10010
Subject(s) - wave function , atomic orbital , density functional theory , simple (philosophy) , orbital free density functional theory , slater determinant , quantum , quantum mechanics , atomic physics , physics , computational chemistry , chemistry , hybrid functional , electron , philosophy , epistemology
A simple method, derived from DFT, for improving the energy of a trial density is modified for the case of atoms. It is assumed that errors in the interelectronic repulsion are the only significant ones. The errors in the energies of single‐ζ Slater orbitals for the atoms from He to Ne are reduced an average factor of 21. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001