Greetings Sharma,

For the software you can check the following links:

1. PPARKS Kinetic Monte Carlo (KMC) Simulator written in C ++

http://spparks.sandia.gov

2. QMCPACK Quantum Monte Carlo calculations (QMC). Quantum ESPRESSO:

www.quantum-espresso.org/tools/

You can also check the following articles:

Handy, N. C. (2004). The molecular physics lecture 2004:(i) Density functional theory,(ii) Quantum Monte Carlo. Molecular Physics, 102(23-24), 2399-2409.

Gillan, M. J., Manby, F. R., Towler, M. D., & Alfè, D. (2012). Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters. The Journal of chemical physics, 136(24), 244105.

Drummond, N. D., & Needs, R. J. (2006). Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon. Physical Review B, 73(2), 024107.

Best regards,

Ender

Dear Ender Araujo thank you for your reply and valuable suggestions. I will go through these references.

Shilendra

There is also the CASINO program which implements several Monte Carlo methods, here is the website: https://vallico.net/casinoqmc/

Best regards,

Adrián Macía