Alternative approach to separable first-principles pseudopotentials.
نویسندگان
چکیده
منابع مشابه
Efficient scaling of calculations involving separable nonlocal potentials
We examine the system-size scaling behavior for performing nonlocal operations in first-principles totalenergy and force computations. A procedure is derived and demonstrated for computing the nonlocal part of the total energy and its derivatives in O(Na log2Na) operations ~where Na is the number of atoms! for calculations involving separable, nonlocal pseudopotentials. This procedure is perfor...
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ورودعنوان ژورنال:
- Physical review. B, Condensed matter
دوره 42 14 شماره
صفحات -
تاریخ انتشار 1990