MontePython: Implementing Quantum Monte Carlo using Python

Details MontePython: Implementing Quantum Monte Carlo using Python MontePython: Implementing Quantum Monte Carlo using Python

2006-09-22

arxiv.org/abs/physics/0609191v1

Physics

Computational Physics

pdfeTeX, 17 pages, 10 Postscript figures, submitted to Comp. Phys. Comm. 20060901

Scientific paper

10.1016/j.cpc.2007.06.013

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.

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