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

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.

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials

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