Coupled Electronic-Ionic Monte Carlo (CEIMC) conducts a classical Monte Carlo simulation of an atomic or molecular system, but the intermolecular potential is computed by a Quantum Monte Carlo (QMC) method rather than the usual empirical potential. The QMC method can be either Variational Monte Carlo (VMC) or the more accurate Diffusion Monte Carlo (DMC).
This package contains Fortran 77 programs that implement the CEIMC method for molecular hydrogen. It also contains programs to perform the underlying VMC and DMC calculations.
The primary reference for this code is the thesis, Monte Carlo Methods: Application to hydrogen gas and hard spheres. The code for the investigations into various VMC optimization methods is also included in this package.
Code dependencies