A simple and efficient approach to the optimization of correlated wave functions

Details A simple and efficient approach to the optimization of correlated wave functions A simple and efficient approach to the optimization of correlated wave functions

2005-11-11

arxiv.org/abs/cond-mat/0511278v1

Physics

Condensed Matter

Other Condensed Matter

5 pages, 1 figure

Scientific paper

10.1103/PhysRevB.73.241101

We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as an approximate perturbative solution of an effective Hamiltonian iteratively constructed via Monte Carlo sampling. The effectiveness of the method as well as its ability to substantially improve the accuracy of quantum Monte Carlo calculations is demonstrated by optimizing a large number of parameters for the ground state of acetone and the difficult case of the $1{}^1{B}_{1u}$ state of hexatriene.

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