Molecular dynamics simulations of classical anharmonic hard-point particle chains
Mathematica C C++ Objective-C
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README.md

README.md

Molecular dynamics simulations of classical anharmonic hard-point particle chains

C source code (with minor improvements) and Mathematica test files for the calculations in Ref. 1 and 2 below. The code uses the FFTW library and consists of three subprojects:

  • monoatomic chains with a shoulder-shaped interaction potential
  • biatomic hard-point particle chains with alternating masses and pairwise elastic collisions at zero separation distance
  • biatomic hard-point particle chains with alternating masses and square-well interaction potential; i.e., the particles additionally "collide" when reaching a maximum separation distance

How to compile the source code:

  • Windows: Visual Studio project files are provided in the vcproj subfolders
  • Linux/Unix-type OS: makefiles are available in the bin and test subfolders. You probably have to adapt the FFTW library paths to your local installation. Some test files use a smaller lattice size (e.g., 16 instead of 4096) and require a temporary change of the 'NUM_SITES' preprocessor constant in field.h prior to compilation.

License

Copyright (c) 2014, Christian B. Mendl
All rights reserved.
http://christian.mendl.net

This program is free software; you can redistribute it and/or modify it under the terms of the Simplified BSD License http://www.opensource.org/licenses/bsd-license.php

References

  1. Christian B. Mendl, Herbert Spohn
    Current fluctuations for anharmonic chains in thermal equilibrium
    arXiv:1412.4609
  2. Christian B. Mendl, Herbert Spohn
    Equilibrium time-correlation functions for one-dimensional hard-point systems
    Phys. Rev. E 90, 012147 (2014), arXiv:1403.0213
  3. Christian B. Mendl, Herbert Spohn
    Dynamic correlators of Fermi-Pasta-Ulam chains and nonlinear fluctuating hydrodynamics
    Phys. Rev. Lett. 111, 230601 (2013), arXiv:1305.1209
  4. Herbert Spohn
    Nonlinear fluctuating hydrodynamics for anharmonic chains
    J. Stat. Phys. 154, 1191-1227 (2014), arXiv:1305.6412