By J. M. André (auth.), Jean-Marie André, János Ladik (eds.)

ISBN-10: 1475703198

ISBN-13: 9781475703191

ISBN-10: 147570321X

ISBN-13: 9781475703214

The NATO complex learn Institute on "Electronic constitution of Polymers and Molecular Crystals" used to be held on the Facultes Universi­ taires de Namur (F.U.N.) from September 1st until September 14th, 1974. we want to convey our appreciation to the NATO medical Affairs department whose beneficiant aid made this Institute attainable and to the Facultes Universitaires de Namur and the Societe Chimique de Belgique which supplied fellowships and commute offers to a few scholars. This quantity includes the most lectures concerning the simple rules of the sector and approximately assorted fresh advancements of the idea of the digital constitution of polymers and molecular crystals. the college all started with the presentation of the fundamental SCF-LCAO concept of the digital constitution of periodic polymers and molecular crystals (contributions by way of Ladik, Andre & Delhalle) exhibiting how a mix of quantum chemical and sturdy kingdom actual equipment offers band buildings for those platforms. The numerical points of those calculations have been additionally mentioned. Lectures by way of Mahan have proven how optical houses of molecular crystals will be interpreted at the foundation of the exciton concept. Little has reviewed the current prestige of the speculation approximately excitonic superconductivity and the various techniques to synthesize a superconductive polymer. McCubbin in his first sequence of lectures has given a really specific workforce theoretical therapy of the symmetry houses of polymers. Atkins' lectures have coated either the theoretical elements of X-ray constitution selection and its program to varied polymers.

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Paldus and their kind hospitality extended to him during his stay at the Department of Applied Mathematics, University of Waterloo. His very pleasant stay in Waterloo, made possible by the support by Professor W. Forbes, Dean of the Faculty of Mathematics, and Professor G. Wertheim, Chairman of the Department of Applied Mathematics, contributed much to the development of methods and ideas described in this paper. REFERENCES (1) J. Keller, J. de Physique 33, C3-241 (1972); J. Keller, J. Fritz, and A.

M. Marcus, J. F. Janak and H. R. Williams, Plenum Press, New York, 1971, p. 517. E. Harris, J. Chem. Phys. 56, 4472 (1972). E. Harris in "Electronic Structure of Polymers and Molecular Crystals" ed. -M. Andre and J. Ladik, Plenum Press, London, (1975). -0. Lowdin, Phys. Rev. 97, 1474, 1490, 1509 (1955). (20)F. Martino and J. Ladik, J. Chem. Phys. 52, 2262 (1970); I. Mayer, J. Ladik, and G. Biczo, Int. J:-Quant. Chem. 1, 583 (1973). A. Goddard III, Phys. Rev. 157,73,81 (1967); J. Chem. Phys. 48, 450, 5537 (1967).

It can be shown, however, that the sum of them gives a convergent result (15). R. providing a wrong result for the total energy. Therefore, the band structure calculation method in its described form should not be used for the calculation of total energy. On the other hand, Harris and Monkhorst (16) making use of Fourier transformations into the reciprocal lattice have worked out a method which makes it possible to sum up to all neigh- LCAO BAND STRUCTURE CALCULATIONS FOR PERIODIC POLYMERS 39 bours in the expressions of the Fock matrix elements and in that of the total energy per unit cell.

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Electronic Structure of Polymers and Molecular Crystals by J. M. André (auth.), Jean-Marie André, János Ladik (eds.)


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