Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

American Physical Society (APS) - Tập 54 Số 16 - Trang 11169-11186
Georg Kresse1, J. Furthmüller2
1Institut für Theoretische Physik, Technische Universität Wien, Wiedner Hauptstraße 8-10/136, A-1040 Wien, Austria
2Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, D-07743 Jena, Germany

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