第一原理的手法を用いた液体の理論研究と中性子実験 (特集 中性子実験に期待するもの「理論と様々な実験手段の立場から」)
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概要
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The recent development of <I>ab initio</I> simulation techniques enables us to carry out reliable simulations for liquid-state materials. As an example, we describe the results of <I>ab initio</I> molecular-dynamics simulations for liquid alkali-chalcogen mixtures and molten noble-metal halides. It is shown that the calculated structure factors are in good agreement with those obtained by neutron scattering experiments. We discuss the relationship between <I>ab initio</I> studies on liquids and neutron experiments from the viewpoint of theoretical research.
- 日本中性子科学会の論文