Local Potential Approximation
Mostrando 1-12 de 19 artigos, teses e dissertações.
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1. Temperature influence on mobility and charge density model of photovoltaic cells
abstract Photovoltaic (PV) devices that capture the energy provided by the sun have great potential as renewable energy sources. However, the input parameters such as the luminous intensity and temperature of the solar cells tend to influence the operating characteristics in the solar panels. The inherent physical processes that cannot be altered limit the e
Rev. Bras. Ensino Fís.. Publicado em: 18/02/2019
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2. An enriched meshless finite volume method for the modeling of material discontinuity problems in 2D elasticity
Abstract A 2D formulation for incorporating material discontinuities into the meshless finite volume method is proposed. In the proposed formulation, the moving least squares approximation space is enriched by local continuous functions that contain discontinuity in the first derivative at the location of the material interfaces. The formulation utilizes sp
Lat. Am. j. solids struct.. Publicado em: 26/04/2018
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3. Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N
Electronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew - Burke - Ernzerhof generalized parameterization of gradien
Mat. Res.. Publicado em: 01/04/2014
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4. Grupo de renormalização na aproximação de potencial local para o modelo O(N) de Heisenberg hierárquico: trajetória crítica e somabilidade da expansão 1/N / Renormalization group in the local potential approximation for the hierarchical O(N) Heisenberg model: critical trajectory and summability of the 1/N expansion
Na aproximação de potencial local (L\\downarrow1) a transformação de grupo de renormalização para o modelo O(N) de Heisenberg hierárquico é descrita por uma equação a derivadas parciais (EDP). Neste trabalho investigamos, na criticalidade (sistema à temperatura inversa crítica), a somabilidade da série de potências em 1/N que formalmente satisf
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 17/11/2011
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5. Non-local effects on the heavy-ion fusion at sub-barrier energies
We investigate the effect of Pauli non-locality in the heavy-ion optical potential on sub-barrier fusion reactions. The São Paulo potential, which takes into account the Pauli non-locality and has been widely used in analyzing elastic scattering, has also recently been applied to heavy-ion fusion. However, the approximation employed in deriving the São Pau
Brazilian Journal of Physics. Publicado em: 2007-09
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6. CaracterizaÃÃo energÃtica e estrutural da interaÃÃo DNA-cisplatina pela teoria do funcional da densidade
Study of the DNA-cisplatin system using the Density Functional Theory(DFT), compares the eficiency of the correlation and exchange functionals LDA and GGA (PBE) in the simulation of the nitrogen bases as well as the basis sets DZP and DZ. Taking DZP and LDA options and with the use of the norm-conserved pseudopotentials Ceperley-Alder, simulate the sistems;
Publicado em: 2007
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7. Electronic band-edge structure, effective masses, and optical absorption of Si1-xGe x using an extended FPLAPW/VCA/LDA+U computational method
Electronic band-edge structure and optical properties of Si1-xGe x are investigated theoretically emloying a full-potential linearized augmented plane wave (FPLAPW) method. The exchange-correlation potential in the local density approximation (LDA) is corrected by an on-site Coulomb potential (i.e., within the LDA+U SIC approach) acting asymmetrically on the
Brazilian Journal of Physics. Publicado em: 2006-06
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8. Calculations of the atomic and the electronic structures of 4d-transition-metal nitrides
A systematic study of the zinc-blende-type 4d-transition-metal nitrides, which still need to be synthesized, is carried out by means of spin-polarized first-principles full-potential-linearized-augmented-plane- wave calculations using the local spin density approximation. In particular, lattice constants, bulk moduli, band structures and density of states ar
Brazilian Journal of Physics. Publicado em: 2006-06
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9. Improved electronic structure and optical properties of sp-hybridized semiconductors using LDA+U SIC
We propose the local density approximation (LDA) plus an on-site Coulomb self-interaction-like correction (SIC) potential for describing sp-hybridized bonds in semiconductors and insulators. We motivate the present LDA+U SIC scheme by comparing the exact exchange (EXX) hole with the LDA exchange hole. The LDA+U SIC method yields good band-gap energies Eg and
Brazilian Journal of Physics. Publicado em: 2006-06
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10. Optical properties of carbon nanotubes under external electric fields
We study the optical properties of carbon nanotubes within the single-band tight-binding approximation.The great number of one-dimensional-like subbands of the nanotubes lead to typical van Hove singularities on the local density of states. When a tube is under the influence of a laser beam, optical transitions are allowed between Van Hove singularities and
Brazilian Journal of Physics. Publicado em: 2006-06
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11. Cálculos de primeiros princípios para BaO.
In this work we present first principles calculations with Density Functional Theory, DFT, using norm-conserving pseudopotentials. Initially, we perform calculations of structural properties for metallic barium, Ba, in the Local Density Approximation, LDA, and Generalized Gradient Approximation, GGA, for the exchange and correlation potential. This study aim
Publicado em: 2005
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12. Estudos estrutura-função de neurotoxinas isoladas de veneno crotálico e botrópico : análise comparativa de neurotoxicidade e mitoxicidade / Structure-function study of neurotoxins purified of crotalic and bothropic venom: comparative analysis of the neurotoxicity and myotoxicity
Through optimized methodologies of purification in HPLC, new toxins were purified from total venom of Crotalus durissus collilineatus (V-1), Bothrops jararacussus PLA2 D49 Bj-V (Bj-IV isoform) obtained from the fraction BthTX-II and Bothrops alternatus PLA2 K49 Bt II-2; with a high level of purity and molecular homogeneity, with no loss of biological activit
Publicado em: 2005