Effective and accurate representation of extended Bloch states on finite Hilbert spaces

We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable accuracy. By cofiltering the projections of plane-wave Bloch s...

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Veröffentlicht in:	Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-10, Vol.88 (16), Article 165127
Hauptverfasser:	Agapito, Luis A., Ferretti, Andrea, Calzolari, Arrigo, Curtarolo, Stefano, Buongiorno Nardelli, Marco
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Condensed matter Electronics Forecasting Ground state Hilbert space Mathematical analysis Projection
Online-Zugang:	Volltext
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