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Reflecting Boundary Conditions for Classical and Quantum Molecular Dynamics Simulations of Nonideal Plasmas
Author(s) -
Lavrinenko Y. S.,
Morozov I.V.,
Valuev I. A.
Publication year - 2016
Publication title -
contributions to plasma physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.531
H-Index - 47
eISSN - 1521-3986
pISSN - 0863-1042
DOI - 10.1002/ctpp.201500139
Subject(s) - molecular dynamics , physics , wave packet , autocorrelation , boundary (topology) , convergence (economics) , periodic boundary conditions , electron , boundary value problem , plasma , computational physics , quantum , statistical physics , classical mechanics , quantum mechanics , mathematical analysis , mathematics , statistics , economics , economic growth
The influence of boundary conditions for the classical and wave packet molecular dynamics (MD) simulations of nonideal electron‐ion plasma is studied. We start with the classical MD and perform a comprehensive study of convergence of the per‐particle potential energy and pressure with the number of particles using both the nearest image method (periodic boundaries) and harmonic reflective boundaries. As a result an error caused by finiteness of the simulation box is estimated. Moreover electron oscillations given by the spectra of the current autocorrelation function are analyzed for both types of the boundary conditions. A special attention is paid to the reflecting boundaries since they prevent wave packet spreading in the Wave Packet MD. To speed up classical MD simulations we use the GPU‐accelerated code