Mathematics

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"Important investigations by physicists on the foundations of mechanics are at hand; I refer to the writings of Mach, Hertz, Boltzmann and Volkmann. It is therefore very desirable that the discussion of the foundations of mechanics be taken up by mathematicians also."
David Hilbert (excerpt from problem #6 of his lecture "Mathematical Problems", delivered before the Second International Congress of Mathematicians in Paris, 1900)

Here are details of mathematical tools that have applications in classical thermodynamics, statistical mechanics and computer simulation techniques.

General

Functions and distributions

Geometry

Integrals and quadrature

Polynomials

Transforms

Computer assisted mathematics

Packages Program or library Notes License
BLAS routines Basic Linear Algebra Subprograms free source
CGAL library Computational Geometry Algorithms Library free, Open Source
IMSL Numerical Libraries library
LAPACK routines Linear Algebra PACKage free source
ScaLAPACK library Scalable LAPACK free source
Magma
Maple program commercial
Mathematica program commercial
Math Kernel Library library
MATLAB program commercial
Maxima program free (General Public License)
NAG routines Numerical Algorithms Group commercial
Numerical Recipes routines
Octave program free (GNU)
QUADPACK routines free
SAGE program free (General Public License)
Scilab program free, Open Source

Interesting reading