Orbital-dependent backflow wave functions for real-space quantum Monte Carlo

摘要

We present and motivate an efficient way to include orbital-dependent many-body correlations in trial wave functions of real-space quantum Monte Carlo methods for use in electronic structure calculations. We apply our new orbital-dependent backflow wave function to calculate ground state energies of the first row atoms using variational and diffusion Monte Carlo methods. The systematic overall gain of correlation energy with respect to single determinant Jastrow-Slater wave functions is competitive with the best single determinant trial wave functions currently available. The computational cost per Monte Carlo step is comparable to that of simple backflow calculations.