Chemical hardness, linear response, and pseudopotential transferability
نویسندگان
چکیده
منابع مشابه
Chemical hardness, linear response, and pseudopotential transferability.
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the approach of Teter1 not only by including self-consistency, but also by generalizing to non-diagonal hardness matrices, thereby allowing us to test for transferabil...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1995
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.52.11793