Title 



Solution of periodic Poisson's equation and the HartreeFock approach for solids with extended electron states : application to linear augmented plane wave method


Author 





Abstract 



We formulate a HartreeFockLAPW method for electronic band structure calculations. The method is based on the HartreeFockRoothaan approach for solids with extended electron states and closed core shells where the basis functions of itinerant electrons are linear augmented plane waves. All interactions within the restricted HartreeFock approach are analyzed and in principle can be taken into account. In particular, we obtained the matrix elements for the exchange interactions of extended states and the crystal electric field effects. To calculate the matrix elements of exchange for extended states, we first introduce an auxiliary potential and then integrate it with an effective charge density corresponding to the electron exchange transition under consideration. The problem of finding the auxiliary potential is solved by using the strategy of the full potential LAPW approach, which is based on the general solution of periodic Poisson's equation. Here, we use an original technique for the general solution of periodic Poisson's equation and multipole expansions of electron densities. We apply the technique to obtain periodic potentials of the facecentered cubic lattice and discuss its accuracy and convergence in comparison with other methods. (C) 2002 Wiley Periodicals, Inc.  

Language 



English


Source (journal) 



International journal of quantum chemistry.  New York, N.Y. 

Publication 



New York, N.Y. : 2002


ISSN 



00207608


Volume/pages 



89:2(2002), p. 5785


ISI 



000176681600001


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