Calculating the density of states and optical-absorption spectra of large quantum systems by the plane-wave moments method.
Calculating the density of states and optical-absorption spectra of large quantum systems by the plane-wave moments method.
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通过平面波矩法计算大量子系统的态密度和光学吸收光谱。
DOI：
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发表时间：
1994
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影响因子：
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通讯作者：
Lin
中科院分区：
文献类型：
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作者：
Lin
用矩方法计算了大量子系统的态密度和光吸收谱。这种方法使用随机波函数来计算态密度的500个切比雪夫矩(对于光吸收光谱为500[sup 2])，并将这些矩转换回能量空间。对2048个硅原子块状超晶胞系统的直接计算结果与直接计算结果吻合较好。为了说明它的实用性，用经验赝势哈密顿量和波函数的平面波基计算了一个含有1035Si和452H原子的实际量子点的光谱。
The moments method is used to calculate the density of states and optical-absorption spectra of large quantum systems. This method uses random wave functions to calculate 500 Chebyshev moments of the density of states (500[sup 2] for the optical-absorption spectra), and transforms these moments back to energy space. The results compare well with direct calculations on a large, 2048 Si-atom bulklike supercell system. To demonstrate its utility, the spectra of a realistic quantum dot with 1035 Si and 452 H atoms are calculated using an empirical pseudopotential Hamiltonian and a plane-wave basis of wave functions.