| Abstract | A new scheme to calculate the ground and excited states of molecular crystals has been proposed for the purpose of studying their photoinduced phase transitions and demonstrated in a quasi‐one‐dimensional compound, (EDO‐TTF)2PF6, by the present authors [Phys. Rev. B 77, 075120 (2008)]. The principal results in that paper have been the successfully reproduced (0110)‐type charge ordering in the ground state and the optical conductivity spectrum consistent with the observed one. In this article, we explain technical and scientific details that have not been touched in the previous paper. In particular, we are concerned with the validity of our scheme; a cluster calculation augmented by self‐consistent environmental charges. The detailed behavior of the convergence of the self‐consistency is discussed. In addition, its effectiveness in other cases is also checked, with the high‐temperature phase as the first extension. |
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