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Computational Chemical Methods In Solid State Physics




Calculations can use the Hartree-Fock method, some Post-Hartree-Fock methods, particularly Møller-Plesset Perturbation Theory to second order (MP2) and Density Functional Theory (DFT).

The following computer packages can do these calculations:-


REFERENCES

  • ''Computational Chemistry'', David Young, Wiley-Interscience, 2001. Chapter 41, pg 318. The extensive references in that chapter provide further reading on this topic.