MontePython: Implementing Quantum Monte Carlo using Python
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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)
创建时间：
2019-11-11
