Use of a Pseudopotential in Color Center Calculations
- 15 January 1962
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 36 (2) , 423-425
- https://doi.org/10.1063/1.1732522
Abstract
The use of a pseudopotential to take account of orthogonality of wave functions in color center calculations is discussed. It is concluded that the theoretical justification for its use is shaky. Preliminary calculations are reported which seem to support the view that a pseudopotential leads to an inaccurate effective Hamiltonian.Keywords
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