Canonical numerical methods for molecular dynamics simulations

1994 ◽  
Vol 15 (1) ◽  
pp. 72-79 ◽  
Author(s):  
Daniel I. Okunbor ◽  
Robert D. Skeel
Keyword(s):  
Molecular Dynamics ◽  
Numerical Methods ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

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

1994 ◽  
Vol 05 (03) ◽  
pp. 489-502
Author(s):  
A.M. MAZZONE
Keyword(s):  
Molecular Dynamics ◽  
Numerical Methods ◽  
Molecular Dynamics Simulations ◽  
Numerical Testing ◽  
Molecular Dynamics Calculations ◽  
Dynamics Simulations ◽  
Stability And Accuracy ◽  
Canonical Ensembles

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).

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