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Electronic Structure by Richard M. Martin

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13

Plane waves and grids: full calculations

 

Summary

The subject of this chapter is the role of plane waves and grids in modern electronic structure calculations, which builds upon the basic formulation of Ch. 12. Plane waves have played an important role from the early OPW calculations to widely used methods involving norm-conserving pseudopotentials. Plane waves continue to be the basis of choice for many new developments, such as quantum molecular dynamics simulations (Ch. 18), owing to the simplicity of operations. Efficient iterative methods (App. M) have made it feasible to apply plane waves to large systems, and recently developed approaches such as “ultrasoft” pseudopotentials and projector augmented waves (PAWs Ch. 11) have made it ...

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