The Projector Augmented Wave method
The Projector Augmented Wave method
The Projector Augmented Wave method
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Electron density (continued)With these definitions:n a = ∑ ijD a ijφ a i φ a j + n a c ,ñ a = ∑ ijD a ij ˜φ a i ˜φ a j + ñ a c ,ñ = ∑ nf n | ˜ψ n | 2 + ∑ añ a c ,we get a very simple expression for the all-electron density:n = ñ + ∑ a(n a − ñ a )12