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arXiv · 1310.0060

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

Luis A. Agapito·Andrea Ferretti·Arrigo Calzolari·Stefano Curtarolo·Marco Buongiorno Nardelli
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Abstract

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 co-filtering the projections of plane-wave Bloch states with high-kinetic-energy components, the richness of the finite space and thus the number of exactly-reproduced bands can be selectively increased at a negligible computational cost, an essential requirement for the design of efficient algorithms for electronic structure simulations of realistic material systems and massive high-throughput investigations.

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Luis A. Agapito, Andrea Ferretti, Arrigo Calzolari, Stefano Curtarolo, Marco Buongiorno Nardelli. 2013-09-30. Effective and accurate representation of extended Bloch states on finite Hilbert spaces. https://doi.org/10.1103/physrevb.88.165127

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