Simple and efficient approach to the optimization of correlated wave functions

Anthony Scemama (1) , Claudia Filippi (1)

1 Instituut-Lorentz

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, are demonstrated by optimizing a large number of parameters for the ground state of acetone and the difficult case of the 11Bu state of hexatriene.

Mots clés: wave functions; perturbation theory; Monte Carlo methods; ground states; organic compounds

Domaines: Chimie théorique et/ou physique

Anthony Scemama, Claudia Filippi. Simple and efficient approach to the optimization of correlated wave functions. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 73, pp.241101(R). ⟨hal-00180167⟩