On the functional derivative of the kinetic energy density functional

Autor:	P. K. Acharya, L. J. Bartolotti
Rok vydání:	1982
Předmět:	Electron density symbols.namesake Chemistry Quantum mechanics Lagrange multiplier symbols General Physics and Astronomy Functional derivative Physical and Theoretical Chemistry Kinetic energy Fermi gas Spin-½
Zdroj:	The Journal of Chemical Physics. 77:4576-4585
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.444409
Popis:	The functional derivative of the kinetic energy Ts[ρ↑,ρ↓] of a noninteracting system of particles with density ρ=ρ↑+ρ↓ is evaluated in terms of the Kohn–Sham spin orbital densities ρiσ and Lagrange multipliers eiσ(σ=↑ or ↓). Of particular interest is the functional derivative of TΔ[ρ↑,ρ↓] =Ts[ρ↑,ρ↓]−Tw[ρ↑,ρ↓], where Tw[ρ↑,ρ↓] is the Weizsacker kinetic energy functional: δTΔ[ρ↑,ρ↓]/δρσ =(1/8ρσ){JNσi=1[(∇ρiσ ⋅ ∇ρiσ)/ρiσ −(∇ρσ ⋅ ∇ρσ)/ρσ]} −(1/ρσ)(JNσi=1 eiσρiσ −μσρσ). This quantity is used to analyze the approximate kinetic energy density functional proposed by Acharya et al.
Databáze:	OpenAIRE
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