Electrons in Finite and Infinite Structures

Volume 24 of the series NATO Advanced Study Institutes Series pp 274-320

Ab Initio Methods for Electronic Structures of Crystalline Solids

  • Frank E. HarrisAffiliated withDepartment of Physics, University of Utah

* Final gross prices may vary according to local VAT.

Get Access


Two approaches have been dominant in theoretical studies of the electronic structures and properties of crystalline solids. The first and older approach involves the use of an independent-electron formalism, but with a semi-empirically determined effective Hamiltonian designed to reproduce the effects of electron exchange and correlation. A variety of effective Hamiltonians have been used, ranging from pseudopotentials, chosen mainly on the basis of agreement with experiment, to a priori choices such as the highly popular Xα method (Slater, 1970, 1971; Johnson and Smith, 1971), where the exchange-correlation potential is based on studies of the uniform electron gas (Slater, 1951; Gaspar, 1954; Kohn and Sham, 1965). This approach, although highly successful for many problems, leaves certain questions unanswered; among these are detailed assessments of the quality of the Hartree-Fock wavefunction, the quantitative roles of exchange and correlation, and the elucidation of collective phenomena inherently ruled out by an independent-electron model.