Journal
PHYSICAL REVIEW B
Volume 88, Issue 16, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.165127
Keywords
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Funding
- SRC [P14924]
- ONR-MURI [N000141310635]
- Center for Materials Genomics, Duke University
- Austrian Science Fund (FWF) [P14924] Funding Source: Austrian Science Fund (FWF)
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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 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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