Abstract
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 molecule to the experimental accuracy of 0.02 eV.
- Received 3 November 2006
DOI:https://doi.org/10.1103/PhysRevLett.98.110201
©2007 American Physical Society