article

In quantum mechanics, and in particular in quantum chemistry, the electronic density \rho corresponding to an N-electron wavefunction \Psi^{(N)} is the one-electron function given by

\rho(x)=\int \ dx_2 \ ... \ dx_N \ |\Psi^{(N)}(x,x_2,...,x_N)|^2

In the case \Psi^{(N)} is a Slater determinant made of N spin orbitals \varphi_k:

\rho(x)={1 \over N}\sum_{k=1}^N |\varphi_k(x)|^2

The two-electron electronic density is given by

\rho(x,x')=\int \ dx_3 \ ... \ dx_N \ |\Psi^{(N)}(x,x',x_3,...,x_N)|^2

Those quantities are particularly important in the context of density functional theory.

The coordinates x used here are the spin-spatial coordinates.

Atomic physics | Quantum chemistry

 

This article is licensed under the GNU Free Documentation License. It uses material from the "Electronic density".

Home Pageartsbusinesscomputersgameshealthhospitalshomekids & teensnewsphysiciansrecreationreferenceregionalscienceshoppingsocietysportsworld