T e a c h i n g

SIMULATION TECHNIQUES SEMINAR (RUB SS 2004)
- 26/04/2004: Eduard Schreiner
  Born-Oppenheimer approximation; classical nuclei; classical equations of motion; Newton, Lagrange, Hamilton formalisms of Classical Mechanics; Car-Parrinello MD equations of motion, Born-Oppenheimer MD.
  Reading: [1, Section 2], [2, Sections 2.1 - 2.6], [3, p. 222 ff.], [4, Appendix A]
- 10/05/2004: Volker Kleinschmidt (moved to 17/05/2004)
  MD Integrators: Verlet algorithm (position, velocity, leapfrog), predictor-corrector, Liouville formalism
  Reading: [6, Sections 3.1 - 3.3], [7, p. 148 ff.], [4, p. 69 ff.], [8, p. 73 ff.], [9, p. 12 ff.]
- 24/05/2004: Marcel Baer
  Statistical ensembles: microcanonical, canonical, isothermal-isobaric, grandcanonical; constant temperature MD: Andersen, Nose, Nose-Hoover thermostats; constant pressure MD
  Reading: [6, Section 4], [8, Sections 2.2, 7.4 - 7.6], [4, Chapters 5, 6]
- 07/06/2004: Roman Kovacik
  Constraint techniques: fixed bond lengths, RATTLE / SHAKE algorithms, rare events, free energy calculation, coordination constraint, targeted MD
  Reading: [9, Section 3.2], [8, Section 3.4], [10], [11], [12]
- 21/06/2004: Konstantinos Kotsis
  Beyond the Born-Oppenheimer approximation: mixed quantum-classical approaches to nonadiabatic dynamics: surface hopping, mean field (Ehrenfest)
  Reading: [13]
- 05/07/2004: Holger Langer
  Analysis methods: radial distribution functions, correlation functions, diffusion coefficient, vibrational spectra
  Reading: [8, Sections 2.6, 2.7, 6.1 - 6.3], [4, Section 4.4 (excl. 4.4.2), 4.5]
- 19/07/2004: Ilka Hegemann
  Monte Carlo simulations; Metropolis algorithm, canonical ensemble, grandcanonical ensemble, importance sampling
  Reading: [14, Sections 1 -3], [8, Sections 4.1 - 4.6]
References
1. N. L. Doltsinis and D. Marx: First Principles Molecular Dynamics Involving Excited States and Nonadiabatic Transitions, J. Theor. Comp. Chem., 1 (2002) 319 - 349.
2. D. Marx and J. Hutter: Ab Initio Molecular Dynamics: Theory and Implementation, in Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (NIC, FZ Jülich, 2000).
3. A. Messiah: Quantum Mechanics volume 1 (North-Holland, Amsterdam, 1975)
4. D. Frenkel and B. Smit: Understanding Molecular Simulation (Academic Press, San Diego, 2002)
5. N. L. Doltsinis: Nonadiabatic Dynamics: Mean-Field and Surface Hopping, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu (NIC, FZ Jülich, 2002).
6. G. Sutmann: Classical Molecular Dynamics, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu (NIC, FZ Jülich, 2002).
7. J. M. Haile: Molecular Dynamics Simulation (Wiley, New York, 1997)
8. M. P. Allen and D. J. Tildesley: Computer Simulation of Liquids (Clarendon Press, Oxford 1997)
9. M. P. Allen: Introduction to Molecular Dynamics Simulation, in Computational Soft Matter: From Synthetic Polymers to Proteins, edited by Norbert Attig, Kurt Binder, Helmut Grubmüller, and Kurt Kremer (NIC, FZ Jülich, 2004).
10. M. Sprik: Computation of the pK of liquid water using coordination constraints, Chem. Phys., 258 (2000) 139.
11. M. Sprik: Coordination numbers as reaction coordinates in constrained molecular dynamics, Faraday Discuss., 110 (1998) 437 -445.
12. J. Schlitter, W. Swegat and T. Mülders: Distance type reaction coordinates for modeling activated processes, J. Mol. Mod., 7 (2001) 171 - 177.
13. N. L. Doltsinis: Nonadiabatic Dynamics: Mean-Field and Surface Hopping, in Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx and A. Muramatsu (NIC, FZ Jülich, 2002).
14. D. Frenkel: Introduction to Monte Carlo Methods, in Computational Soft Matter: From Synthetic Polymers to Proteins, edited by Norbert Attig, Kurt Binder, Helmut Grubmüller, and Kurt Kremer (NIC, FZ Jülich, 2004).
NONADIABATIC DYNAMICS: MEAN FIELD AND SURFACE HOPPING (Kerkrade Winterschool 2002)