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Screened Coulomb interaction in the maximally localized Wannier basis
Open accessAbstract
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase approximation. The method is applied to the $3d$ transition metals and a perovskite $(\mathrm{Sr}\mathrm{V}{\mathrm{O}}_{3})$. We also optimize the Wannier functions by unitary transformation so that $U$ is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.
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Cited by
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
Kuneš, J., Arita, R., Wissgott, P., Toschi, A., Ikeda, H., & Held, K. (2010) · Computer Physics Communications · doi:10.1016/j.cpc.2010.08.005 · Cited by 462
Weyl Node and Spin Texture in Trigonal Tellurium and Selenium
Hirayama, M., Okugawa, R., Ishibashi, S., Murakami, S., & Miyake, T. (2015) · Physical Review Letters · doi:10.1103/physrevlett.114.206401 · Cited by 281
Self-citationCoherence-Incoherence Crossover and the Mass-Renormalization Puzzles inSr2RuO4
Mravlje, J., Aichhorn, M., Miyake, T., Haule, K., Kotliar, G., & Georges, A. (2011) · Physical Review Letters · doi:10.1103/physrevlett.106.096401 · Cited by 272
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Metadata
- Authors
- Miyake, T., & Aryasetiawan, F.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-02-27
- Volume
- 77
- Issue
- 8
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2000596750
- Cited by
- 286
- References
- 0
- FWCI
- 10.63
- Type
- journal article
- Language
- en
- Open access
- green
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