000			00415nam a2200145Ia 4500
999			_c186370 _d186370
020			_a9783642303555
040			_cCUS
082			_a541.28 _bEVA/Q
100			_aEvarestov, Robert A.
245		0	_aQuantum chemistry of solids: LCAO treatment of crystals and nanostructures/ _cRobert A. Evarestov
250			_a2nd ed.
260			_aNew York: _bSpringer, _c2012.
300			_axviii, 734 p. : _bill. ; _c25 cm.
440			_aSpringer series in solid-state sciences, 153.
505			_aTheory -- Introduction -- Space Groups and Crystalline Structures -- Symmetry and Localization of Crystalline Orbitals -- Hartree-Fock LCAO Method for Periodic Systems -- Electron Correlations in Molecules and Crystals -- Semiempirical LCAO Methods for Molecules and Periodic Systems -- Kohn-Sham LCAO Method for Periodic Systems -- Applications -- Basis Sets and Pseudopotentials in Periodic LCAO Calculations -- LCAO Calculations of Perfect-Crystal Properties -- Modeling and LCAO Calculations of Point Defects in Crystals -- Surface Modeling in LCAO Calculations of Metal Oxides -- LCAO Calculations on Uranium Nitrides -- Symmetry and Modeling of BN, TiO₂, and SrTiO₃ Nanotubes.
650			_aQuantum chemistry
650			_aSolids
650			_aMolecular orbitals
650			_aQuantum chemistry--Mathematics
650			_aAtomic orbitals
650			_aPhysical organic chemistry
942			_cWB16