Work

Screened Coulomb interaction in the maximally localized Wannier basis

Year: 2008

Type: article

Abstract: 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.

Source: Physical Review B

DOI: 10.1103/physrevb.77.085122

Authors: Takashi Miyake, F. Aryasetiawan

Institutions: Japan Science and Technology Agency, National Institute of Advanced Industrial Science and Technology

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Ministry of Education, Culture, Sports, Science and Technology, Japan Society for the Promotion of Science

OpenAlex ID: W2000596750

FWCI: 9.384

Cites: 41

Cited by: 288

Related to: 10