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D. W. Heermann, Computer simulation methods,
Molecular dynamics simulation of statistical-mechanical systems,
G. Ciccotti and W. G. Hoover (Eds.), North-Holland, 1986.
Contains chapters written by experts of the field on many aspects
of simulation. A place to dig in into specific topics, with plenty
of technical details.
M. P. Allen and D. J. Tildesley,
Computer simulation of liquids, Oxford, 1987.
This is a classic how to book, containing a large number of
technical details on a vast array of techniques.
R. W. Hockney and J. W. Eastwood,
Computer simulation using particles,
IOP Publishing, 1988.
This book mostly addresses simulation methods where particles
are immersed in an external field as well as with each other.
Such methods are commonly used for instance in plasma physics.
A section on MD simulations on liquids and solids is however
present, and the discussion of the cell method in section 8-4 is
W. G. Hoover, Computational statistical mechanics,
Elsevier, 1991. This book
focuses on the foundations of simulation from the statistical mechanics
point of view, and contains interesting chapters on ensembles, hydrodynamics,
non-equilibrium molecular dynamics, with several examples.
J. M. Haile, Molecular dynamics simulation, Wiley, 1992.
An excellent and recent general introduction to molecular dynamics.
Not as thorough as  in explaining techniques,
but very deep in explaining the fundamentals, including
``philosophical'' aspects. Probably the best starting point.
A good amount of Fortran 77 code is included.
D. C. Rapaport, The art of molecular dynamics simulation,
Cambridge Univ. Press, 1995.
Excellent recent ``recipe book'', describing in detail a large number of
techniques, and containing a large amount of C code.
The book has a home page
Simulation of liquids and solids,
G. Ciccotti, D. Frenkel and I. R. McDonald (Eds.),
A collection of key papers on simulation from the origins to 1986.
W. W. Wood, in , p. 3.
B. J. Alder and T. E. Wainwright, J. Chem. Phys. 27, 1208 (1957).
J. B. Gibson, A. N. Goland, M. Milgram, and G. H. Vineyard,
Phys. Rev. 120, 1229 (1960).
A. Rahman, Phys. Rev. 136, A405 (1964).
L. Verlet, Phys. Rev. 159, 98 (1967);
Phys. Rev. 165, 201 (1967).
J.-P. Hansen and L. Verlet, Phys. Rev. 184, 151 (1969).
S. Yip, in , p. 523.
H. J. C. Berendsen, in , p. 496;
Comp. Phys. Commun. 44, 233 (1987).
J. P. Hansen and I. R. McDonald,
Theory of simple liquids, 2nd Ed., Academic, 1986.
A classic book on liquids, with a chapter devoted to computer simulation.
See for instance C. Kittel,
Introduction to solid state physics, Wiley.
H. J. C. Berendsen and W. F. van Gunsteren, in , p. 43.
Interestingly, one can find a description of the leap-frog algorithm in
R. P. Feynman, R. B. Leighton and M. Sands,
The Feynman Lectures on Physics, Vol. 1, Addison-Wesley, 1963,
Chapter 9 (``Newton's Laws of Dynamics'').
S. Kirkpatrick, C. D. Gelatt, and M. P. Vecchi,
Science 220, 671 (1983).
H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980);
J. Appl. Phys. 52, 7158 (1981);
M. Parrinello, in , p. 204.
S. Nose, Molec. Phys. 52, 255 (1984);
W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
F. Ercolessi, M. Parrinello, and E. Tosatti,
Philos. Mag. A 58, 213 (1988).
A. Carlsson, Solid State Phys. 43, 1 (1990).
M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984);
S. M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B 33, 1986.
M. W. Finnis and J. E. Sinclair, Philos. Mag. A 50, 45 (1984).
K. W. Jacobsen, J. K. Nørskov and M. J. Puska,
Phys. Rev. B 35, 7423 (1987).
F. Stillinger and T. A. Weber, Phys. Rev. B 31, 5262 (1985).
J. Tersoff, Phys. Rev. B 37, 6991 (1988).
D. W. Brenner, Phys. Rev. B 42, 9458 (1990).
A. P. Sutton and J. Chen, Philos. Mag. Lett. 61, 139 (1990).
R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
D. K. Remler and P. A. Madden, Molec. Phys. 70, 921 (1990).
M. C. Payne, M. P. Teter, C. C. Allan, T. A. Arias, and J. D. Joannopoulos,
Rev. Mod. Phys. 64, 1045 (1992).
G. Galli and A. Pasquarello, in
Computer simulation in chemical physics,
M. P. Allen and D. J. Tildesley (Eds.), Kluwer, 1993, p. 261.
F. Ercolessi and J. B. Adams,
Europhys. Lett. 26, 583 (1994).