MontePython: Implementing Quantum Monte Carlo using Python

Published: 15 November 2007| Version 1 | DOI: 10.17632/9fnxr9xc2r.1
Jon Kristian Nilsen


Abstract We present a cross-language C++/Python program for simulations of quantum mechanical systems with the use of Quantum Monte Carlo (QMC) methods. We describe a system for which to apply QMC, the algorithms of variational Monte Carlo and diffusion Monte Carlo and we describe how to implement theses methods in pure C++ and C++/Python. Furthermore we check the efficiency of the implementations in serial and parallel cases to show that the overhead using Python can be negligible. Title of program: MontePython Catalogue Id: ADZP_v1_0 Nature of problem Investigating ab initio quantum mechanical systems, specifically Bose-Einstein condensation in dilute gases of 87 Rb. Versions of this program held in the CPC repository in Mendeley Data ADZP_v1_0; MontePython; 10.1016/j.cpc.2007.06.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Surface Science, Condensed Matter Physics, Molecular Physics, Computational Physics