Phys. Rev. E 87, 045301 (2013) - Optimal calculation of the pair correlation function for an orthorhombic system

Optimal calculation of the pair correlation function for an orthorhombic system

Kai A. F. Röhrig and Thomas D. Kühne

Phys. Rev. E 87, 045301 – Published 3 April 2013

Abstract

We present a computational method to calculate arbitrary pair correlation functions of an orthorhombic system in the most efficient way. The algorithm is demonstrated by the calculation of the radial distribution function of shock compressed liquid hydrogen.

Received 6 December 2012

DOI:https://doi.org/10.1103/PhysRevE.87.045301

©2013 American Physical Society

Authors & Affiliations

Kai A. F. Röhrig

Institute of Physics, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz, Germany

Thomas D. Kühne

Institute of Physical Chemistry and Center of Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz, Germany

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Issue

Vol. 87, Iss. 4 — April 2013

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