有机低维系统的Bootstrap核; PPV，并五苯和picene
Bootstrap kernel for organic low dimensional systems; PPV, pentacene and picene
摘要：
本文应用含时密度泛函理论中的Bootstrap核方法研究了有机高分子聚苯撑乙烯的一维链状结构以及并五苯和并六苯的分子晶体。在存在和不存在局部场效应的情况下，这个内核的行为进行了研究。聚对苯乙炔的吸收光谱有一个束缚激子峰，该峰可以用自举核函数很好地再现。并五苯和六苯，电子相似的材料，有显着不同的激子物理，这也是正确的自举内核捕获。包括本地场效应显着改变了光谱的picene和pentacene。我们强调这一变化背后的原因。这也揭示了两个不同的先前Bethe-Salpeter计算之间的结果差异背后的原因。
英文摘要：
We apply the bootstrap kernel within time dependent density functional theory to study one-dimensional chain of organic polymer poly-phenylene-vinylene and molecular crystals of picene and pentacene. The behaviour of this kernel in the presence and absence of local field effects is studied. The absorption spectra of poly-phenylene-vinylene has a bound excitonic peak which is well reproduced by the bootstrap kernel. Pentacene and picene, electronically similar materials, have remarkably different excitonic physics which is also captured properly by the bootstrap kernel. Inclusion of local-field effects dramatically change the spectra for both picene and pentacene. We highlight the reason behind this change. This also sheds light on the reasons behind the discrepancy in results between two different previous Bethe-Salpeter calculations.
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