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Projector augmented-wave approach to density-functional perturbation theory

✍ Scribed by Audouze, Christophe; Jollet, François; Torrent, Marc; Gonze, Xavier

Book ID
115512920
Publisher
The American Physical Society
Year
2006
Tongue
English
Weight
212 KB
Volume
73
Category
Article
ISSN
1098-0121

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We describe the implementation of K-shell core level spectroscopies (X-ray absorption (XAS), X-ray emission (XES), and X-ray photoemission (XPS)) in the real-space-grid-based Projector Augmented Wave (PAW) GPAW code. The implementation for XAS is based on the Haydock recursion method avoiding comput