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Electronic density : ウィキペディア英語版
Electronic density
In quantum mechanics, and in particular quantum chemistry, the electronic density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either ''ρ''(r) or ''n''(r). The density is determined, through definition, by the normalized ''N''-electron wavefunction which itself depends upon 4''N'' variables (3''N'' spatial and ''N'' spin coordinates). Conversely, the density determines the wave function modulo a phase factor, providing the formal foundation of density functional theory.
== Definition ==
The electronic density corresponding to a normalized ''N''-electron wavefunction (with r and ''s'' denoting spatial and spin variables respectively) is defined as
:
\begin
\rho(\mathbf)&=N\sum_ \cdots \sum_ \int \ \mathrm\mathbf_2 \ \cdots \int\ \mathrm\mathbf_N \ |\Psi(\mathbf,s_,\mathbf_,s_,...,\mathbf_,s_)|^2, \\
&= \langle\Psi|\hat(\mathbf)|\Psi\rangle,
\end

where the operator corresponding to the density observable is
:\hat(\mathbf) = \sum_^\sum_-\mathbf_).
In Hartree–Fock and density functional theories the wave function is typically represented as a single Slater determinant constructed from ''N'' orbitals, ''φ''''k'', with corresponding occupations ''n''''k''. In these situations the density simplifies to
:\rho(\mathbf)=\sum_^N n_|\varphi_k(\mathbf)|^2.

抄文引用元・出典: フリー百科事典『 ウィキペディア(Wikipedia)
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