Concepedia

PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials

Marco Buongiorno Nardelli, Frank Cerasoli, Marcio Costa, Stefano Curtarolo, Riccardo De Gennaro, Marco Fornari, Laalitha Liyanage, Andrew Supka, Haihang Wang

Computational Materials Science · 2017 · 123 citations · 21 references

DOI

Concepts

References

21

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

, , +17

Topological Insulators in Three Dimensions

Liang Fu, C. L. Kane, E. J. Melé · Physical Review Letters · 2007 · 4.7K citations · Full text

, , +16

Advanced capabilities for materials modelling with Quantum ESPRESSO

Oxford University Research Archive (ORA) (University of Oxford) · 2017 · 3.8K citations

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Relation between conductivity and transmission matrix

Daniel S. Fisher, Patrick A. Lee · Physical review. B, Condensed matter · 1981 · 1.8K citations

, , +15

High-throughput electronic band structure calculations: Challenges and tools

Wahyu Setyawan, Stefano Curtarolo · Computational Materials Science · 2010 · 1.7K citations · Full text

, , +10