Self-Consistent Charge Density-Functional Tight-Binding Parametrization for Pt–Ru Alloys
نویسندگان
چکیده
منابع مشابه
Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies.
A detailed treatment of a confined relativistic atom, needed as an initial step for the parametrization of the self-consistent-charge density-functional tight-binding method, is presented and discussed. The required one-component quantities, i.e., orbital energies, orbital wave functions, and Hubbard parameters, are obtained by weighted averaging of the corresponding numbers determined for the ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2017
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.7b00701