Bruno BorbaCarlo Cunha

SiPrEMo (Simulador de Propriedades Elétricas deMoléculas - Simulator of the Electronic Properties ofMolecules) is a software package with a user-friendlyinterface that simulates many important electronicproperties of molecules, such as the electrostaticpotential, energy levels, transmission and electric current.The simulation of the electrostatic potential useswhether the Coulomb Law if one considers a distributionof point charges, or the Poisson equation if one considersa continuum distribution of charges. The work area isfragmented in a matrix of changeable order and thepotential is calculated on each cell of the matrix.The plots of Transmission × Energy and ElectricCurrent × Voltage are generated using Green's Functionsvia the Dyson Equation. The Hamiltonian matrix isgenerated using the extended Hückel method.

http://www.lbd.dcc.ufmg.br/colecoes/sforum/2008/0042.pdf

Caso o link acima esteja inválido, faça uma busca pelo texto completo na Web: Buscar na Web

BDBComp - Biblioteca Digital Brasileira de Computação
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Bruno BorbaCarlo Cunha

SiPrEMo (Simulador de Propriedades Elétricas deMoléculas - Simulator of the Electronic Properties ofMolecules) is a software package with a user-friendlyinterface that simulates many important electronicproperties of molecules, such as the electrostaticpotential, energy levels, transmission and electric current.The simulation of the electrostatic potential useswhether the Coulomb Law if one considers a distributionof point charges, or the Poisson equation if one considersa continuum distribution of charges. The work area isfragmented in a matrix of changeable order and thepotential is calculated on each cell of the matrix.The plots of Transmission × Energy and ElectricCurrent × Voltage are generated using Green's Functionsvia the Dyson Equation. The Hamiltonian matrix isgenerated using the extended Hückel method.

http://www.lbd.dcc.ufmg.br/colecoes/sforum/2008/0042.pdf

Caso o link acima esteja inválido, faça uma busca pelo texto completo na Web: Buscar na Web

Biblioteca Digital Brasileira de Computação - Contato: bdbcomp@lbd.dcc.ufmg.br
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