Physical meaning of the Ewald sum method

T.R.S. Prasannaa*

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Physical meaning of the Ewald sum method

机译：Ewald sum方法的物理含义

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The electrostatic potential and energy of point charges in a real crystal, in the presence of thermal vibrations, is obtained as a special case of the Fourier method. Incorporating the role of thermal vibrations in electrostatic energy calculations leads to the physical meaning of the Ewald sum method. The Ewald summation method determines the electrostatic potential and energy of point charges in a crystal at an equivalent temperature that is obtained from the width of the Gaussian and not at 0âK. For values of the width of the Gaussian commonly recommended for computational convenience, the equivalent temperatures exceed 10,000âK.View full textDownload full textKeywordsdiffraction, ionic crystals, computation, Ewald summation method, thermal vibrationsRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/09500839.2011.622725

机译：作为傅立叶方法的特殊情况，在存在热振动的情况下，可以获得真实晶体中点电荷的静电势和能量。将热振动的作用纳入静电能的计算中，得出了Ewald sum方法的物理含义。 Ewald求和方法确定在等效温度下晶体的静电势和点电荷的能量，该等效温度是从高斯宽度而不是在0 K下获得的。对于通常为方便计算而建议使用的高斯宽度值，等效温度超过10,000K。查看全文下载全文关键词衍射，离子晶体，计算，Ewald求和方法，热振动相关var addthis_config = {ui_cobrand：“ Taylor＆弗朗西斯在线”，services_compact：“ citeulike，netvibes，twitter，technorati，美味，linkedin，facebook，stumbleupon，digg，google，更多”，发布号：“ ra-4dff56cd6bb1830b”};添加到候选列表链接永久链接http://dx.doi.org/10.1080/09500839.2011.622725

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《Philosophical Magazine Letters》 |2012年第1期|p.29-37|共9页
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T.R.S. Prasannaa*;
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7. Applications of the Ewald method. II. Homogeneous strain derivatives of dipole lattice sums [O] . Cummins P. G., Dunmur D. A., Munn R. W., 1976

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Physical meaning of the Ewald sum method

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