Understanding molecular simulation. From algorithms to applications. (English) Zbl 0889.65132

Frenkel, Daan; Smit, Berend

San Diego, CA: Academic Press. xviii, 443 p. (1996).

The book explains the physics that is behind the “recipes” of molecular simulation. Those computational tools are presented that are used to study equilibrium properties, the phase behavior of molecular and supramolecular substances. Simulations of classical many-body systems are discussed, some techniques can be applied to quantum systems. The book is aimed at those who are active in computer simulation or are planning to become so. Simulation techniques to study first-order phase transitions and various aspects of the configurational-bias Monte Carlo method are discussed. To illustrate how these ideas are used in practice, Algorithms (totally 44), Case studies (algorithm combination in complete programs), and Examples (17) are provided.
The book contains Basics (statistical mechanics, Monte Carlo simulations, molecular dynamics simulations), Ensembles (Monte Carlo simulations, molecular dynamics in various ensembles), Phase equilibria (free energy calculations, coexistence without interfaces, phase equilibria involving solids), Advanced techniques (constraints, rare events, cluster moves, complex fluids, free energy of chain molecules), and Appendices (linear response theory, long range interactions, statistical errors, integration schemes, reference states, statistical mechanics of the Gibbs ensemble), Overlapping distributions for polymers.

Reviewer: V.Burjan (Praha)

MSC:

65Z05	Applications to the sciences
65-02	Research exposition (monographs, survey articles) pertaining to numerical analysis
82B26	Phase transitions (general) in equilibrium statistical mechanics
82B80	Numerical methods in equilibrium statistical mechanics (MSC2010)
82-08	Computational methods (statistical mechanics) (MSC2010)
82B05	Classical equilibrium statistical mechanics (general)
35Q72	Other PDE from mechanics (MSC2000)
65C05	Monte Carlo methods

Keywords:

equilibrium statistical mechanics; algorithms; case studies; examples; phase equilibria; molecular simulation; quantum systems; phase transitions; Monte Carlo method