Minimum principles for the Thomas--Fermi--Dirac density

Journal Article · Wed Jan 01 04:00:00 EST 1975 · Int. J. Quant. Chem., Symp., no. 9, pp. 59-66

DOI:https://doi.org/10.1002/qua.560090811· OSTI ID:4081441

Goodisman, J; Yonei, K

For an atomic or molecular system we consider the evaluation of the Thomas--Fermi--Dirac energy functional using an electron density whose value and bounding surfaces differ by small amounts from those of the exact Thomas--Fermi-- Dirac electron density. The resulting energy is shown necessarily to be higher than the true Thomas--Fermi--Dirac energy. If the displacement of the boundary is not small, the conclusion still holds as long as the boundary of the approximate density lies everywhere outside that of the exact density. (auth)

• Research Organization: Syracuse Univ., NY
• Sponsoring Organization: USDOE
• NSA Number: NSA-33-021258
• OSTI ID: 4081441
• Journal Information: Int. J. Quant. Chem., Symp., no. 9, pp. 59-66, Journal Name: Int. J. Quant. Chem., Symp., no. 9, pp. 59-66; ISSN IJQSA
• Country of Publication: United States
• Language: English

Related Subjects

*THOMAS-FERMI MODEL-- ELECTRON DENSITY
640305* --Physics Research--Atomic
Molecular & Chemical Physics--Atomic & Molecular Theory
ATOMS
BINDING ENERGY
MOLECULES
N60500* --Physics (Atomic & Molecular)--Atomic Theory
N76100 --Physics (Theoretical)--General