Home Forums density functional theory functions and functionals Variational Principle

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    DFT_user
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    In the variational principle, the ground state of a quantum system can be determined by minimizing the energy, a functional described as E = <Psi|H|Psi>/<Psi|Psi>. The functional E uses test functions Psi to evaluate the total energy of a given system described by H. The result is a value for the energy given the test function Psi.

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