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翻譯內(nèi)容: 態(tài)密度(Density of States, DOS)定義為單位能量范圍內(nèi)所允許的能級數(shù)。將總態(tài)密度再按照角動量分解, 就得到局域態(tài)密度Local density of states.LDOS. 一般平面波的做法就是做asa(atomic sphere approxiamtion)近似,給定一個半徑,在實空間投影到每個原子上。 如果LDOS的范圍指定為HOMO所在的能量范圍,我們尋找的LDOS就是HOMO的原子軌道組成。LDOS和orbital component之間是交叉關(guān)系。 |
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The density of states (Density of States, DOS) is defined as the allowed energy levels within the unit energy.The total density of states is decomposed according to the angular momentum,getting the local density of states(Local density of states.LDOS). In general the method to produce plane wave is to do ASA (atomic sphere approxiamtion),similarly projecting a given radius onto each atom in real space.If the LDOS range is specified as HOMO's energy range, the HOMO atomic orbital component is what we seek.LDOS and orbital component are in cross relation. 供LZ參考。 |



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