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Population analysis with Wannier orbitals.
Kundu, Sudipta; Bhattacharjee, Satadeep; Lee, Seung-Cheol; Jain, Manish.
Afiliação
  • Kundu S; Centre for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560012, India.
  • Bhattacharjee S; Indo-Korea Science and Technology Center, Bangalore 560065, India.
  • Lee SC; Indo-Korea Science and Technology Center, Bangalore 560065, India.
  • Jain M; Centre for Condensed Matter Theory, Department of Physics, Indian Institute of Science, Bangalore 560012, India.
J Chem Phys ; 154(10): 104111, 2021 Mar 14.
Article em En | MEDLINE | ID: mdl-33722030
ABSTRACT
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well-known crystal orbital overlap population and crystal orbital Hamilton population, provide insight into the distribution of electrons at various atom centers and their contributions to bonding. We apply this formalism in the context of a plane-wave density functional theory calculation. This method provides a means to connect the non-local plane-wave basis to a localized basis by projecting the wave functions from a plane-wave density functional theory calculation to a localized Wannier orbital basis. The main advantage of this formulation is that the spilling factor is strictly zero for insulators and can systematically be made small for metals. We use our proposed method to study and obtain bonding and electron localization insights in five different materials.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article