Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities

Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generalized Wannier functions (NGWFs) [Skylaris et al., Phys. Rev. B 66, 035119 11 (2002); Skylaris et al., J. Chem. Phys. 122, 084119 (2005)] may also be optimized in situ, in the process of solving for the ground-state density. We explore the relationship between NGWFs and orthonormal, maximally localized Wannier functions (MLWFs) [Marzari and Vanderbilt, Phys. Rev. B 56, 12847 (1997); Souza, Marzari, and Vanderbilt, ibid. 65, 035109 (2001)], demonstrating that NGWFs may be used to compute electric dipole polarizabilities efficiently, with no necessity for post-processing optimization, and with an accuracy comparable to MLWFs.Comment: 5 pages, 1 figure. This version matches that accepted for Physical Review B on 4th May 201

Occurrence of Ophiocordyceps myrmicarum on a non-Formicidae insect in integrated crop-livestock farming systems.

Na publicação: Fabricia Z. V. Torres; Daniela A. Souza; Marcos Faria; Edison Sujii; Rogerio B. Lopes

Anais...

bitstream/item/63448/1/Anais-XCBVE.pdfEditado por Mauro Celso Zanus, Olga Laureano, George W. B. de Mello e Sandra de Souza Sebben

Polarization fluctuations in insulators and metals: New and old theories merge

The ground-state fluctuation of polarization P is finite in insulators and divergent in metals, owing to the SWM sum rule [I. Souza, T. Wilkens, and R. M. Martin, Phys. Rev. B 62, 1666 (2000)]. This is a virtue of periodic (i.e. transverse) BCs. I show that within any other boundary conditions the P fluctuation is finite even in metals, and a generalized sum rule applies. The boundary-condition dependence is a pure correlation effect, not present at the independent-particle level. In the longitudinal case div P = -rho, and one equivalently addresses charge fluctuations: the generalized sum rule reduces then to a well known result of many-body theory.Comment: 4 pages, no figur

Symmetry-adapted Wannier functions in the maximal localization procedure

A procedure to construct symmetry-adapted Wannier functions in the framework of the maximally-localized Wannier function approach[Marzari and Vanderbilt, Phys. Rev. B \textbf{56}, 12847 (1997); Souza, Marzari, and Vanderbilt, \textit{ibid.} \textbf{65}, 035109 (2001)] is presented. In this scheme the minimization of the spread functional of the Wannier functions is performed with constraints that are derived from symmetry properties of the specified set of the Wannier functions and the Bloch functions used to construct them, therefore one can obtain a solution that does not necessarily yield the global minimum of the spread functional. As a test of this approach, results of atom-centered Wannier functions for GaAs and Cu are presented.Comment: 9 pages, 3 figures Submitted to Phys. Rev.

DIÁLOGO ABERTO COM VERA MENEZES DE OLIVEIRA E PAIVA

Entrevistadores: Patrick Gomes Peixoto Danilo Pinheiro Lessa AlvesEnira Roberth Maia Lara Maria dos Santos Pires Jéssica Caroline Souza Aguiar Rodrigo B. de Sousa Danilo Sobral de Souza Pollyana Gomes Cardoso Jackson Souza Costa Leilian França dos Santos Patrícia Gomes Peixoto Lucas Maciel de Albuquerqu

Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface

We have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14, 2745 (2002)] and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu (111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In order to test the quality of the Wannier approach to surfaces, we have studied the electronic structure of the Cu (111) surface by again transforming the density functional problem into the Wannier representation. An excellent description of the Shockley surface state is attained, permitting us to be confident in the application of this method to future studies of magnetic adsorbates in the presence of an extended surface state