Statistical Mechanics: Theory and Molecular Simulation

Mark E. Tuckerman, Ph.D. Professor of Chemistry and Mathematics New York University Mark E. Tuckerman obtained his undergraduate degree in Physics at the University of California Berkeley in 1986 and his PhD in Physics from Columbia University. From 1993-1994, he held a postdoctoral fellowship at the IBM Research Laboratory in Zurich, Switzerland followed by a position sponsored by the National Science Foundation in Advanced Computing at the University of Pennsylvania from 1995-1996. He joined the faculty of New York University in 1997 where he is currently Professor of Chemistry and Mathematics. Tuckerman's research interests include theoretical studies of reactions in solution, organic reactions on semi-conductor surfaces, and dynamics of molecular crystals. He is also active in the development of methodology of molecular dynamics (including new techniques for enhancing conformational sampling and prediction of free energies in biological systems) and novel approaches to electronic structure and ab initio molecular dynamics calculations.

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