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Electronic Structure by Richard M. Martin

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9

Solving the Kohn–Sham equations

 

Summary

The Kohn–Sham equations provide the framework for finding the exact density and energy of the ground state of a many-body electron problem using standard independent-particle methods. These equations form the basis for much of the electronic structure developments described in the remainder of this volume. This chapter is devoted to the general form of the solution in terms of coupled self-consistent independent-particle Schrodinger-like equations. In order to apply the equations, one needs only the equations given in Ch. 7 (and summarized in the flow chart, Fig. 9.1) along with an explicit expression for the exchange–correlation functional Exc[n]. The reader is directed to Chs. 7 and 8 for discussion ...

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