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Herring orthogonalized plane wave

In 1940 Herring circumvented this problem by starting at the outset with a basis of plane waves that had already been orthogonalized to the core states, the so-called orthogonalized plane wave (OPW) basis. Retaining only the two lowest orthogonalized plane waves we can look for the OPW solution that is analogous to eqn (5.35), namely... [Pg.122]

Perhaps the most successful representation of the wave functions for band calculations for semiconductors has been the OPW method (orthogonalized plane-wave method), developed by Herring (1940). The success of the method has been due to the ease of obtaining and using realistic potentials in the calculation, in contrast to methods that utilize the muffin-tin approximation to the potential (discussed in Chapter 20). Only recently have difficulties with the application of muffin-tin potentials to semiconductors been overcome. (P or discussion and references see Johnson, Norman, and Connolly, 1973.) For any given potential, any of the accurate methods should give the same bands if the necessary effort is applied. [Pg.138]

If I is replaced by a plane wave on the right side of Eq. (D-1), this gives exactly what is called an orthogonalizedplane ivave, or OPW, The orthogonalized plane wave method of band calculation consists of expanding the true wave function in OPW s. It was invented by Herring (1940) and provides the conceptual basis of pseudopotential theory. [Pg.543]

Orthogonalized Plane Waves (OPW) This method, due to Herring [47], is an elaboration on the APW approach. The trial valence wavefunctions are written at the outset as a combination of plane waves and core-derived states ... [Pg.142]


See other pages where Herring orthogonalized plane wave is mentioned: [Pg.464]    [Pg.138]    [Pg.343]    [Pg.82]    [Pg.491]   


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