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Wannier functions of cumulene: A tight-binding approach
(Wiley-Blackwell, 2016-03-01)
Exponentially localized Wannier functions of cumulene are calculated from the Bloch functions obtained through a tight-binding approach. Numerical results and discussions are given for the pi and sigma bands. In the latter ...
Cálculo de funções de Wannier para nanomateriais: cumuleno e grafeno
(Universidade Estadual Paulista (Unesp), 2017-04-28)
Gregory H. Wannier, em 1937, introduziu uma representação dos orbitais eletrônicos cristalinos em termos de funções ortogonais localizadas relacionadas com os orbitais atômicos. Posteriormente, tais funções foram denominadas ...
A simple geometrical path towards hybrid orbitals
(Univ Fed Sao Carlos, Dept Engenharia Materials, 2014-11-01)
It is shown that the standard sp(n) hybrid orbitals are orthogonal orbitals that minimize the total quadratic spread. This is done in a concise way that may improve the understanding of hybrid orbitals. The fact that ...
A simple geometrical path towards hybrid orbitals
(Univ Fed Sao Carlos, Dept Engenharia Materials, 2015)
Analytical optimization of spread and change of exponential decay of generalized Wannier functions in one dimension
(Amer Physical Soc, 2012-05-14)
Generalized Wannier functions of a couple of bands in a one-dimensional crystal are investigated. A lower bound for the global minimum of the total spread is obtained. Assumption of such a value being the minimum leads to ...
Analytical optimization of spread and change of exponential decay of generalized Wannier functions in one dimension
(Amer Physical Soc, 2012-05-14)
Generalized Wannier functions of a couple of bands in a one-dimensional crystal are investigated. A lower bound for the global minimum of the total spread is obtained. Assumption of such a value being the minimum leads to ...
Analytical optimization of spread and change of exponential decay of generalized Wannier functions in one dimension
(2012-05-14)
Generalized Wannier functions of a couple of bands in a one-dimensional crystal are investigated. A lower bound for the global minimum of the total spread is obtained. Assumption of such a value being the minimum leads to ...
A simple geometrical path towards hybrid orbitals
(Univ Fed Sao Carlos, Dept Engenharia Materials, 2015)
Funções de Wannier generalizadas para aplicações em Ciência dos Materiais
(Universidade Estadual Paulista (UNESP), 2014)
Funções de Wannier generalizadas para aplicações em Ciência dos Materiais
(Universidade Estadual Paulista (Unesp), 2014)