Electron-nucleus cusp correction and forces in quantum Monte Carlo.
A simple method is presented which ensures the electron-nucleus cusp condition is satisfied by the Slater-Jastrow wavefunctions commonly employed in quantum Monte Carlo simulations. The method is applied in variational energy calculations of the neon atom and a selection of molecules using both Gaussian and Slater basis sets. In addition, we discuss the relationship between the electron-nucleus cusps and the variance of forces, and investigate the sensitivity of forces to the quality of the cusps for various diatomic molecules.
Per
Manolo C
MC
Department of Applied Physics, School of Applied Sciences, RMIT University, Melbourne, Australia. manolo.per@rmit.edu.au
Russo
Salvy P
SP
Snook
Ian K
IK