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Название: Quantum Chemistry Of Solids
Автор: Evarestov R.
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The ﬁrst edition of this monograph was published in 2007 and appeared to be useful for solid-state scientists in different countries. This is conﬁrmed by numerous references to this monograph in recently published scientiﬁc papers. In the second edition of the book fresh applications of the LCAO method to solids have been added. In particular, two new chapters are included in the Part II of the book dealing with the recent LCAO calculations of the bulk and surface properties of crystalline uranium nitrides and the recent applications of the LCAO method to inorganic nanotubes based on BN, TiO2 and SrTiO3 compounds. The efﬁciency of ﬁrst-principles LCAO calculations for predicting the structure and stability of single- and double-wall nanotubes is demonstrated.