Project Clusterize

Clusterize” is designed to create groups of atoms to form clusters. Each cluster is treated

as a single subsystem and exactly diagonalised. The subsystems are coupled

and treated in the standard meanfield and dynamical matrix diagonalisation (DMD)

procedures in mcphas and mcdisp. Such coupled cluster calculations are

appropriate for solids with groups of magnetic ions which interact strongly and

different groups are coupled weakly. For an example of such a calculation

see Cu2Te2O5Cl2, Jens Jensen PRB 2008

Example: dispersion of a linear chain of dimers with antiferromagnetic nearest neighbour interactions

last update 8. Feb. 2014 Impressum