The DOI matches its Crossref record; 11 of the 11 references it cites were found in a registry or an index.
Wannier90 as a community code: new features and applications
Open accessAbstract
W annier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of W annier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in W annier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.
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Cited by
Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Recent developments in the P y SCF program package
Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Chen, J., Cui, Z.-H., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0006074 · Cited by 1,259
Electronic-structure methods for twisted moiré layers
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Chemical stability of hydrogen boride nanosheets in water
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Metadata
- Authors
- Pizzi, G., Vitale, V., Arita, R., Blügel, S., Freimuth, F., Géranton, G., Gibertini, M., Gresch, D., Johnson, C., Koretsune, T., Ibañez-Azpiroz, J., Lee, H., Lihm, J.-M., Marchand, D., Marrazzo, A., Mokrousov, Y., Mustafa, J. I., Nohara, Y., Nomura, Y., Paulatto, L., Poncé, S., Ponweiser, T., Qiao, J., Thöle, F., Tsirkin, S. S., Wierzbowska, M., Marzari, N., Vanderbilt, D., Souza, I., Mostofi, A. A., & Yates, J. R.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2020-01-23
- Volume
- 32
- Issue
- 16
- Pages
- 165902
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2982683571
- Cited by
- 1,839
- References
- 11
- FWCI
- 51.56
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Pizzi, G., Vitale, V., Arita, R., Blügel, S., Freimuth, F., Géranton, G., Gibertini, M., Gresch, D., Johnson, C., Koretsune, T., Ibañez-Azpiroz, J., Lee, H., Lihm, J.-M., Marchand, D., Marrazzo, A., Mokrousov, Y., Mustafa, J. I., Nohara, Y., Nomura, Y., . . . Yates, J. R. (2020). Wannier90 as a community code: new features and applications. Journal of Physics: Condensed Matter. https://doi.org/10.1088/1361-648x/ab51ff
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