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Phys Rev Lett. 2007 Mar 16;98(11):110201. Epub 2007 Mar 15.

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

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  • 1Theory Center and Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA.

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  • Phys Rev Lett. 2007 Oct 26;99(17):179902.


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 wave 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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