Plane-Wave Expansion and Pseudo Potentials Sample Clauses

Plane-Wave Expansion and Pseudo Potentials. ‌ When solving the KS equation (Eq.2.15) in periodic solid, plane-wave basis can be used to orthogonally expand the wavefunctions: Σ ψn,→k(→r) = Cn,→k exp [i(→k + G→ n) · →r] (2.23) n During a calculation, the plane-wave basis is usually truncated at a cutoff energy Ecut, corresponding to a sphere in the k-space centred at →k vector, 1 |→k + G→ | ≤ Ecut.
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