Understanding Molecular Simulation [Elektronisk resurs] from algorithms to applications / Daan Frenkel, Berend Smit.

• Ch. 1: Introduction -- Ch. 2: Statistical Mechanics -- Ch. 3: Monte Carlo Simulations -- Ch. 4: Molecular Dynamics Simulations -- Ch. 5: Monte Carlo Simulations in Various Ensembles -- Ch. 6: Molecular Dynamics in Various Ensembles -- Part III: Free Energies and Phase Equilibria -- Ch. 7: Free Energy Calculations -- Ch. 8: The Gibbs Ensemble -- Ch. 9: Other Methods to Study Coexistence -- Ch. 10: Free Energies of Solids -- Ch. 11: Free Energy of Chain Molecules -- Part IV: Advanced Techniques -- Ch. 12: Long-Range Interactions -- Ch. 13: Biased Monte Carlo Schemes -- Ch. 14: Accelerating Monte Carlo Sampling -- Ch. 15: Tackling Time-Scale Problems -- Ch. 16: Rare Events -- Ch. 17: Dissipative Particle Dynamics -- Appendix A: Equations of Motion from the Lagrangian or Hamiltonian -- Appendix B: Non-Hamiltonian Dynamics -- Appendix C: Linear Response Theory -- Appendix D: Statistical Errors -- Appendix E: Integration Schemes -- Appendix F: Saving CPU Time -- Appendix G: Reference States -- Appendix H: Statistical Mechanics of the Gibbs “Ensemble” -- Appendix I: Overlapping Distribution for Polymers -- Appendix J: Some General Purpose Algorithms -- Appendix K: Small Research Projects -- Appendix L: Hints for Programming. 

• Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. 

Ämnesord

Molekylfysik  (sao)

Databehandling  (sao)

Datorsimulering  (sao)

Intermolecular forces  -- Computer simulation (LCSH)

Molecules  -- Mathematical models (LCSH)

Molecules  -- Models -- Computer simulation (bnb)

Computer simulation  (LCSH)

Data processing  (LCSH)

Indexterm och SAB-rubrik

Ucdc Atomfysik och molekylfysik

Klassifikation

539.60113 (DDC)

Ucdc (kssb/7)