(3.2) |

To explain the matrix representation of linear equation, first we will see solving technique of a force constant matrix between a displaced atom and forces on an atom in supercell.

- Generation of force constants
- Global matrix representation
- Dynamical matrix
- Phonon DOS
- Thermodynamic properties
- Harmonic phonon energy
- Constant volume heat capacity
- Partition function
- Helmholtz free energy
- Entropy

- Non-analytical term of force constant
- Relation between eigenvector and atomic displacements

togo 2009-02-12