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Full Description
Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of
equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications.
The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to
become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.
Contents
1. Introduction ; 2. Classical Mechanics ; 3. Theoretical Foundations of Classical Statistical Mechanics ; 4. The Microcanonical Ensemble and Introduction to Molecular Dynamics ; 5. The Canonical Ensemble ; 6. The Isobaric Ensembles ; 7. The Grand Canonical Ensemble ; 8. Monte Carlo Methods in Statistical Mechanics ; 9. Free Energy Calculations ; 10. Quantum Mechanics ; 11. Quantum Ensembles and the Density Matrix ; 12. Quantum Ideal Gases: Fermi-Dirac and Bose-Einstein Statistics ; 13. The Feynman Path Integral ; 14. Classical Time-Dependent Statistical Mechanics and Systems Away from Equilibrium ; 15. Quantum Time-Dependent Statistical Mechanics ; 16. The Generalized Langevin Equation ; 17. Advanced Sampling Approaches ; 18. Critical Phenomena ; 19. Conclusions and Perspectives
