Screened Coulomb interaction in the maximally localized Wannier basis

By T. Miyake, F. Aryasetiawan. 2007

186 citations recorded by the source corpus.

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.

Subfields: Condensed Matter Physics, Geophysics

View Paper: https://www.semanticscholar.org/paper/eaa39166adbc7be5a93fb9f71da5e174a081f57e

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In Condensed Matter Physics

1. Ivo Souza
2. D. Vanderbilt
3. Jonathan R. Yates
4. Nicola Marzari
5. Arash A. Mostofi
6. A. Floris
7. B. Himmetoḡlu
8. M. Cococcioni

In Geophysics

1. Nicola Marzari
2. A. Floris
3. B. Himmetoḡlu
4. M. Cococcioni
5. D. Vanderbilt
6. Stefano de Gironcoli

Citations in the corpus

• Hubbard‐corrected DFT energy functionals: The LDA+U description of correlated systems (2013, methodology): “Atomic center and angular momentum dependence of the corrective functional are implicitly included in Wannier-function-based implementations of the LDA+U [43, 48, 49, 132, 134, 173, 174].”
• Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “The ER scheme has not been extensively examined, an isolated exception being the work of Miyake and Aryasetiawan (2008) who proposed a method to maximize the Coulomb self-interaction of the orbitals in periodic systems (see also Sec.”