Energy derivatives in density-functional theory

Ghosh, Swapan K. (1990) Energy derivatives in density-functional theory Chemical Physics Letters, 172 (1). pp. 77-82. ISSN 0009-2614

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For an N-electron system characterised by an external potential v(r), the curvature theorem expressed as the inequality ∂2E/∂λ2≤∝ drρ r)/∂2 (r)/∂λ2where λ is a parameter defining v(r), is dervied through a functional Taylor expansion of the energy E using density-functional theory. New expressions for the hardness parameter ∂2E/∂N2are obtained in terms of the electron density ρ (r) and various interconnections and implications of related local quantities are discussed.

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Deposited On:09 Nov 2010 03:49
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