The Small Dispacement Method for Phonon Calculations Theory 小位移方法的声子计算理论.pptVIP

The Small Displacement Method for Phonon Calculations Theory and Implementation;Quick Review of Linear Response;Small Displacement Method;Algorithm for Small Displacement Method;Thermodynamic Properties;Heat Capacity;Thermodynamic Properties;Small Displacement Method In Practice;Small Displacement Method In Practice;The PHON code;Aluminum;Aluminum;Small Displacement vs. Experiment;Making the Displacement Large;Where Did We Go Wrong;;Convergence by K Point;Convergence by K Point;Convergence with Respect to Supercell Size;Small Displacement vs. Linear Response;Thermodynamic Properties;Magnesi