The global matrix representation is simply the bundle of the matrix
equations for solving a force constants. It can be accepted that the
force constants are solved separately. We enjoy the benefit of the
global solution when we consider translational invariance. The global
matrix equation is constructed as follows,
where
is the displaced atom number in unit cell and
is the atom number in supercell where the force
is measured. Due to crystal symmetry, the number of displaced atoms and
the number directions may be reduced. The number of the operations to
symmetrize force constants may be increased. The number of atoms and
symmetry operations affect to the size of global matrix significantly
and they dominate the size of memory allocation in
computation. Finally, solving following equation,
|
(3.8) |
we know all force constants at the same time.
togo
2009-02-12