Energy derivatives in density-functional theory
作者： Swapan K. Ghosh
DOI: 10.1016/0009-2614(90)87220-L
关键词: Mathematical physics 、 Density functional theory 、 Taylor series 、 Curvature 、 Energy (signal processing) 、 Electronic structure 、 Electron density 、 Chemistry 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: Abstract For an N-electron system characterised by external potential v(r), the curvature theorem expressed as inequality ∂2E/∂λ2 ⩽ ∝ dr ϱ(r)/∂2v(r)/∂λ2, where λ is a parameter defining dervied through functional Taylor expansion of energy E using density-functional theory. New expressions for hardness ∂2E/∂N2 are obtained in terms electron density ρ(r) and various interconnections implications related local quantities discussed.
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