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arxiv: cond-mat/0611094 · v2 · submitted 2006-11-03 · ❄️ cond-mat.other · cond-mat.mtrl-sci

Alleviation of the Fermion-sign problem by optimization of many-body wave functions

classification ❄️ cond-mat.other cond-mat.mtrl-sci
keywords functionsmany-bodyparameterswaveaccuracyalleviationapplicablebinding
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We present a simple, robust and highly efficient method for optimizing all parameters of many-body wave functions in quantum Monte Carlo calculations, applicable to continuum systems and lattice models. Based on a strong zero-variance principle, diagonalization of the Hamiltonian matrix in the space spanned by the wav e function and its derivatives determines the optimal parameters. It systematically reduces the fixed-node error, as demonstrated by the calculation of the binding energy of the small but challenging C$_2$ molecule to the experimental accuracy of 0.02 eV.

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