Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
Through a new local density approximation to the kinetic energy density functional introduced by us recently, a simple Thomas-Fermi-like scheme for the direct calculation of electron density in atoms is proposed. The calculated density is nonsingular at the nucleus and the energy values are in very good agreement with the corresponding Hartree-Fock results for atoms. © 1994 John Wiley & Sons, Inc.
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