The Projector Augmented Wave method
The Projector Augmented Wave method
The Projector Augmented Wave method
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Electron density (continued)n = ∑ nf n | ˜ψ n | 2 + ∑ aijD a ij(φ a i φ a j − ˜φ a i ˜φ a j ) + ∑ an a c ,where we have defined atomic density matrices as:D a ij = ∑ n〈˜p a i | ˜ψ n 〉f n 〈 ˜ψ n |˜p a j 〉11