ANALYSIS OF NUMERICAL METHODS FOR USE IN MOLECULAR DYNAMICS CALCULATIONS APPLIED TO CRYSTALLINE LATTICES

A.M. Mazzone
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A.M. Mazzone: C.N.R. LAMEL-via de’Castagnoli 1-Bologna-40125-, Italy

International Journal of Modern Physics C (IJMPC), 1994, vol. 05, issue 03, 489-502

Abstract: This work analyzes stability and accuracy of standard numerical methods applied to molecular dynamics simulations which generate configurations in the microcanonical and in the canonical ensembles. Numerical testing has been made on crystalline lattices of metallic and semiconducting type (Ag, Fe, and Si, respectively).

Keywords: Molecular Dynamics; Numerical Methods; Crystalline Lattices (search for similar items in EconPapers)
Date: 1994
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Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:05:y:1994:i:03:n:s0129183194000672

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DOI: 10.1142/S0129183194000672

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