MontePython: implementing quantum Monte Carlo using Python

DOI10.1016/J.CPC.2007.06.013MaRDI QIDQ710129zbMATH OpenOpenAlexWikidataFDO

Authors Jon Kristian Nilsen

Publication date 18 October 2010

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/physics/0609191

zbMATH Keywords

MPIBose-Einstein condensationquantum Monte CarloC++\textit{Python}\texttt{MontePython}

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Computational methods for problems pertaining to quantum theory (81-08)

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.

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Cites work

• scientific article; zbMATH DE number 64021 (Why is no real title available?)
• scientific article; zbMATH DE number 3303654 (Why is no real title available?)
• Equation of state calculations by fast computing machines
• Numerical recipes in C++. The art of scientific computing

Cited in

(8)

• Talus - A quantum Monte Carlo modelling suite
• mVMC -- open-source software for many-variable variational Monte Carlo method
• Python for unified research in econometrics and statistics
• A python program for the implementation of the \(\varGamma\)-method for Monte Carlo simulations
• MontePython
• QWalk: A quantum Monte Carlo program for electronic structure
• Fast quantum Monte Carlo on a GPU
• \textsc{JeLLyFysh}-version1.0 -- a Python application for all-atom event-chain Monte Carlo

Describes a project that uses

Uses Software

• PyVTK
• Python
• Mayavi
• SciPy
• MayaVi
• SWIG
• SPRNG

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