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Hellmann-Feynman theorem (Read 1841 times)
Gerrit-Jan Linker
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Hellmann-Feynman theorem
28.08.09 at 12:46:02
 
Hellmann-Feynman theorem
 
This theorem relates the derivative of the energy with respect to an external parameter α, an external perturbation, with the expectation value of the derivative of the Hamiltonian.
 
∂Ek / ∂α = <Ψk| ∂Ĥ/∂α |Ψk>
 
The Hellmann-Feynmann theorem is used in quantum chemistry for the calculation of various atomic and molecular properties which can be obtained by the differentiation of the total energy: dipole moment, polarizability, hyperpolarisability, etc.
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« Last Edit: 28.08.09 at 13:04:33 by Gerrit-Jan Linker »  

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