Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine
نویسندگان
چکیده
We present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange–correlation functionals is included.
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ورودعنوان ژورنال:
- Computer Physics Communications
دوره 178 شماره
صفحات -
تاریخ انتشار 2008