Beyond the Born-Oppenheimer approximation with quantum Monte Carlo
  In this work we develop tools that enable the study of non-adiabatic effects with variational and diffusion Monte Carlo methods. We introduce a highly accurate wave function ansatz for electron-ion systems that can involve a combination of both fixed and quantum ions. We explicitly calculate the ground state energies of H$_{2}$, LiH, H$_{2}$O and FHF$^{-}$ using fixed-node quantum Monte Carlo with wave function nodes that explicitly depend on the ion positions. The obtained energies implicitly include the effects arising from quantum nuclei and electron-nucleus coupling. We compare our results to the best theoretical and experimental results available and find excellent agreement. 
Norm M. Tubman and Ilkka Kyl\"anp\"a\"a and Sharon Hammes-Schiffer and   David M. Ceperley
physics.chem-ph cond-mat.str-el quant-ph