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7 - Multiple scattering theory for molecules and solids

Published online by Cambridge University Press:  23 December 2009

Robert K. Nesbet
Affiliation:
IBM Almaden Research Center, New York
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Summary

For direct N-electron variational methods, the computational effort increases so rapidly with increasing N that alternative simplified methods must be used for calculations of the electronic structure of large molecules and solids. Especially for calculations of the electronic energy levels of solids (energy-band structure), the methodology of choice is that of independent-electron models, usually in the framework of density functional theory [189, 321, 90]. When restricted to local potentials, as in the local-density approximation (LDA), this is a valid variational theory for any N-electron system. It can readily be applied to heavy atoms by relativistic or semirelativistic modification of the kinetic energy operator in the orbital Kohn–Sham equations [229, 384].

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Publisher: Cambridge University Press
Print publication year: 2002

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