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Article Dans Une Revue Physical Review Letters Année : 2007

Variational wave functions, ground state and their overlap

Résumé

An intrinsic measure of the quality of a variational wave function is given by its overlap with the ground state of the system. We derive a general formula to compute this overlap when quantum dynamics in imaginary time is accessible. The overlap is simply related to the area under the E(\tau) curve, i.e. the energy as a function of imaginary time. This has important applications to, for example, quantum Monte-Carlo algorithms where the overlap becomes as a simple byproduct of routine simulations. As a result, we find that the practical definition of a good variational wave function for quantum Monte-Carlo simulations, i.e. fast convergence to the ground state, is equivalent to a good overlap with the actual ground state of the system.

Dates et versions

hal-00165489 , version 1 (26-07-2007)

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Christophe Mora, Xavier Waintal. Variational wave functions, ground state and their overlap. Physical Review Letters, 2007, 99, pp.030403. ⟨10.1103/PhysRevLett.99.030403⟩. ⟨hal-00165489⟩
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