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Energy derivatives in density-functional theory

1990; Elsevier BV; Volume: 172; Issue: 1 Linguagem: Inglês

10.1016/0009-2614(90)87220-l

1873-4448

Swapan K. Ghosh,

High-pressure geophysics and materials

For an N-electron system characterised by an external potential v(r), the curvature theorem expressed as the inequality ∂2E/∂λ2 ⩽ ∝ dr ϱ(r)/∂2v(r)/∂λ2, where 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/∂N2 are obtained in terms of the electron density ρ(r) and various interconnections and implications of related local quantities are discussed.