表面科学
Online ISSN : 1881-4743
Print ISSN : 0388-5321
特集:第一原理計算
第一原理計算の諸条件:サンプル k点,カットオフ・エネルギー,擬ポテンシャル
山内 淳
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2007 年 28 巻 3 号 p. 135-143

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Not only limited to the first-principles calculation, but also for all simulations using computers, it must be pointed out that the output results could be calculated even from the wrong input data or/and unphysical models. Therefore it is necessary to check the calculated results carefully. In this paper, the sampled k-point, cutoff energy, and pseudopotentials are briefly explained to understand the calculational conditions systematically. Then calculated examples are shown for some typical models.

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