Atomistic Simulations

1. Atomistic Simulations Byeong-Joo Lee Dept. of MSE Pohang University of Science and Technology (POSTECH) calphad@postech.ac.kr

2. More about Molecular Dynamics - Lecture Note of Prof. V. Vitek, 2002

3. Physical Interpretation of MD using the concept of Statistical Mechanics Fluctuations

4. Physical Interpretation of MD using the concept of Statistical Mechanics

5. Physical Interpretation of MD using the concept of Statistical Mechanics

6. Physical Interpretation of MD using the concept of Statistical Mechanics J. S. Rowlinson: Liquids and liquid mixtures, Butterworth: London, 1969

7. Physical Interpretation of MD using the concept of Statistical Mechanics

8. Physical Interpretation of MD using the concept of Statistical Mechanics

9. Physical Interpretation of MD - Generalized Einstein Relations Consider One dimensional Diffusion If N0 atoms were concentrated at the origin x=0 at time t=0 Mean-square displacement of atoms

10. Physical Interpretation of MD - Green-Kubo Relations Shifting the time origin to t’ :

11. Physical Interpretation of MD - Autocorrelations

12. Physical Interpretation of MD - Autocorrelations

13. Physical Interpretation of MD - Autocorrelations

14. More about MD Additional literature D. Chandler: Introduction to Modern Statistical Mechanics, 1987, Oxford: Oxford University Press. M. P. Allen and D. J. Tildesley: Computer Simulation of Liquids, 1987, Oxford: Oxford University Press. J. P. Boon and S. Yip: Molecular Hydrodynamics, 1980, New York: McGraw-Hill; also Dover Publications, 1991. J.M. Haile: Molecular Dynamics SimulationElementary Method, 1992, John Wiley & Sons, D. Frenkel and B. Smit: Understanding Molecular Simulations, 1996, New York, Academic Press.