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hanyanli0475銅蟲 (小有名氣)
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[求助]
請問用pwscf可以計算光學性質(zhì)嗎?
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各位高手大家好,請問用pwscf可以計算光學性質(zhì)嗎?如果可以,應該怎樣做計算呢?您有相關(guān)的例子嗎?可以給我傳一份嗎?謝謝了! :hand |

金蟲 (著名寫手)
專家顧問 (著名寫手)
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專家經(jīng)驗: +174 |
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example30: This example shows how to use cp.x to perform molecular dynamics in the presence of an electric field described through the modern theory of the polarization. The example shows how to calculate high-frequency and static dielectric constants and Born effective charges. example31: This example shows how to use pw.x to perform electronic structure calculations in the presence of a finite electric field described through the modern theory of the polarization. The example shows how to calculate the dielectric constant of silicon. example35: This example tests pw.x and ph.x for the effective charges and dielectric constants with the noncollinear or the spin-orbit part of the code (experimental stage). 這年頭通過計算介電常數(shù)從而計算光學性質(zhì)基本是每個軟件的必備功能,基本就跟做個總能計算一樣普通了……區(qū)別在于使用的方法~似乎PWscf還不能使用RPA、BSE這些東西~不過這時可以考慮PWscf + YAMBO~ |

銅蟲 (小有名氣)

銅蟲 (小有名氣)

木蟲 (小有名氣)
木蟲 (小有名氣)
專家顧問 (著名寫手)
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專家經(jīng)驗: +174 |

木蟲 (小有名氣)
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