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

木蟲 (小有名氣)
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我還沒接觸,啥是強(qiáng)悍的計(jì)算資源? TDDFT聽說是很耗時(shí)間的,GW近似嘛,但是我現(xiàn)在還不知道goldenfisher所說的低頻是什么頻段,難道是光頻以下就是低頻? yambo我不知道耗時(shí)怎么樣,不過估計(jì)差不多,含GW近似。 但是沒辦法啊,epsilon.x很多都沒有考慮進(jìn)去,分享下人家的郵件,epsilon.x不包含local field effects, nonlocal contribution of the pseudo potentials and excitonic effects,我不太懂理論物理,但是這些對(duì)半導(dǎo)體和絕緣體來說,都很重要,金屬除外。 |
金蟲 (著名寫手)
專家顧問 (著名寫手)
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專家經(jīng)驗(yàn): +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(jì)算介電常數(shù)從而計(jì)算光學(xué)性質(zhì)基本是每個(gè)軟件的必備功能,基本就跟做個(gè)總能計(jì)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(shí)可以考慮PWscf + YAMBO~ |

銅蟲 (小有名氣)

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