(Q906809)

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Hellmann–Feynman theorem

theorem that relates the derivative of the total energy with respect to a parameter, to the expectation value of the derivative of the Hamiltonian with respect to that same parameter

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{\frac {\mathrm {d} E_{\lambda }}{\mathrm {d} \lambda }}=\left\langle \psi _{\lambda }\left|{\frac {\mathrm {d} {\hat {H}}_{\lambda }}{\mathrm {d} \lambda }}\right|\psi _{\lambda }\right\rangle

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28 October 2013

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163386847

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chemistry/hellmann-feynman-theorem

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(Q906809)

Hellmann–Feynman theorem

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