传递性质的统计力学计算,分子动力学初步详解.ppt

2.3.4 Potential truncation and its corrections Long-range corrections 2.3.5 Time correlation functions and transport coefficients Time correlation functions and transport coefficients---continue Time correlation functions and transport coefficients---continue Diffusion coefficient Velocity autocorrelation function and mean squared displacement Shear viscosity Bulk viscosity Thermal conductivity How to get the energy per molecule? 2.3.6 Quantum corrections Quantum corrections---continue Quantum corrections---molecular systems 2.3.7 Monitoring the equilibration Monitoring the equilibration by the mean squared displacement and RDF Order parameter Order parameter Chapter 3 Molecular Dynamics Simulation MD simulation is similar to real experiments MD approach How to measure an observable quantity ? In which case should we worry about quantum  effects? References for Molecular Dynamics * The chemical potential may also be related to g(r) Parameter coupling the two atom Thermal de Broglie wavelenth In the MD or MC, in order to save time, we introduce a spherical cutoff. The cutoff distance should be sufficient large to ensure that it is a small perturbation, but it must be no greater than BOXL/2 for the consistency with minimum image convention. Therefore simulation calculates only the part of integration in energy, pressure and chemical potential equations (from 0 to rC). They should be corrected. Assuming the radial distribution function as unit in the distance r > rC, the energy, pressure and chemical potential can be corrected by Subscript C refers to the quantities calculated from simulation. Correlation between two different quantities A and B are measured in the usual statistical sense, via the correlation coefficient cAB The absolute value of cAB lies between 0 and 1, with values close to 1 indicating a high degree of correlation. By considering A and B to be evaluated at two different