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  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

Nardelli, M. B., Cerasoli, F. T., Costa, M., Curtarolo, S., De Gennaro, R., Fornari, M., et al. (2018). 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. Computational Materials Science, 143, 462-472. doi:10.1016/j.commatsci.2017.11.034.

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 Creators:
Nardelli, Marco Buongiorno1, 2, Author
Cerasoli, Frank T.1, Author
Costa, Marcio3, Author
Curtarolo, Stefano2, 4, 5, Author           
De Gennaro, Riccardo6, Author
Fornari, Marco2, 7, 8, Author
Liyanage, Laalitha1, Author
Supka, Andrew R.7, 8, Author
Wang, Haihang1, Author
Affiliations:
1Department of Physics and Department of Chemistry, University of North Texas, Denton, TX 76203, USA, ou_persistent22              
2Center for Materials Genomics, Duke University, Durham, NC 27708, USA, ou_persistent22              
3Brazilian Nanotechnology National Laboratory (LNNano), CNPEM, 13083-970 Campinas, Brazil, ou_persistent22              
4Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC 27708, USA, ou_persistent22              
5Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
6Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Roma, Italy, ou_persistent22              
7Department of Physics, Central Michigan University, Mount Pleasant, MI 48859, USA, ou_persistent22              
8Science of Advanced Materials Program, Central Michigan University, Mount Pleasant, MI 48859, USA, ou_persistent22              

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 Abstract: PAOFLOW is a utility for the analysis and characterization of materials properties from the output of electronic structure calculations. By exploiting an efficient procedure to project the full plane-wave solution on a reduced space of atomic orbitals, PAOFLOW facilitates the calculation of a plethora of quantities such as diffusive, anomalous and spin Hall conductivities, magnetic and spin circular dichroism, and Z2 topological invariants and more. The computational cost associated with post-processing first principles calculations is negligible. This code, written entirely in Python under GPL 3.0 or later, opens the way to the high-throughput computational characterization of materials at an unprecedented scale.

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Language(s): eng - English
 Dates: 2017-10-182017-11-182017-12-122018-02-15
 Publication Status: Issued
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.commatsci.2017.11.034
 Degree: -

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Title: Computational Materials Science
  Abbreviation : Comput. Mater. Sci.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: 11 Volume / Issue: 143 Sequence Number: - Start / End Page: 462 - 472 Identifier: ISSN: 0927-0256
CoNE: https://pure.mpg.de/cone/journals/resource/954925567766