Study of the muffin‐tin approximation in the multiple‐scattering method | Zendy

Ferreira Luiz G. | Zendy; Fazzio Adalberto | Zendy; Closs Huberto | Zendy; Brescansin Luiz M. | Zendy

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Study of the muffin‐tin approximation in the multiple‐scattering method

Author(s) -

Ferreira Luiz G.,

Fazzio Adalberto,

Closs Huberto,

Brescansin Luiz M.

Publication year - 1979

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560160508

Subject(s) - tin , scattering , charge density , density of states , electron density , energy (signal processing) , electronic density , electronic structure , charge (physics) , physics , density functional theory , electron , condensed matter physics , atomic physics , molecular physics , chemistry , quantum mechanics , organic chemistry

We consider the effects of a non‐muffin‐tin charge density in the multiple‐scattering method. The study is carried out by means of a parametrized electronic density, which is used in a variational expression for the energy of the molecular system. We show that, at least in two situations, the parametrized density reproduces the true density very well. In a numerical study of the electronic configuration of the CH 4 molecule, we show that the non‐muffin‐tin density may shift the one‐electron energies by as much as 1 eV and the total energy by as much as 1 Ry.

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