Functional derivative of noninteracting kinetic energy density functional

Journal Article · Sun Aug 01 04:00:00 EDT 2004 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.70.022501· OSTI ID:20645876

Shubin, Liu ^[1]; Ayers, Paul W ^[2]

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1. Department of Academic Technology and Networks, University of North Carolina, Chapel Hill, North Carolina 27599-3455 (United States)
2. Department of Chemistry, McMaster University, Hamilton, ON L8S 4M1 (Canada)

Proofs from different theoretical frameworks, namely, the Hohenbergh-Kohn theorems, the Kohn-Sham scheme, and the first-order density matrix representation, have been presented in this paper to show that the functional derivative of the noninteracting kinetic energy density functional can uniquely be expressed as the negative of the Kohn-Sham effective potential, arbitrary only to an additive orbital-independent constant. Key points leading to the current result as well as confusion about the quantity in the literature are briefly discussed.

• OSTI ID: 20645876
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 2 Vol. 70; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ALGEBRA
DENSITY FUNCTIONAL METHOD
DENSITY MATRIX
FUNCTIONAL ANALYSIS
KINETIC ENERGY
POTENTIAL ENERGY
POTENTIALS