Optimization of Gutzwiller wave functions in quantum Monte Carlo.

Koch E., Gunnarsson O., Martin R.M.

Gutzwiller functions are popular variational wave functions for correlated electrons in Hubbard models. Following the variational principle, we are interested in the Gutzwiller parameters that minimize, e.g., the expectation value of the energy. Rewriting the expectation value as a rational function in the Gutzwiller parameters, we find a very efficient way for performing that minimization. The method can be used to optimize general Gutzwiller-type wave functions both in variational and in fixed-node diffusion Monte Carlo.

Physical Review B, 59 15632-40, 1999.

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