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If nonlocal pseudopotentials are used, the trial wave function including the Jastrow factor is used to localize the pseudopotential so that the DMC energy will depend on the Jastrow factor.
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32
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3042559636
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2 directly along the lines of variance minimization. This approach would avoid to compute and to invert the covariance matrix in Eq. (9).
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33
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3042652927
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note
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We assume that the Jastrow factor does not introduce linear dependencies among the variational parameters.
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35
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11644283699
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Ab Initio Methods in Quantum Chemistry, Part II, edited by K. P. Lawley (Wiley, New York)
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3042606182
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CHAMP is a quantum Monte Carlo program package written by C. J. Umrigar and C. Filippi with contributions from F. Schautz (unpublished).
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