Current Density Functional Theory
Mostrando 1-3 de 3 artigos, teses e dissertações.
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1. Orbital magnetism in many electrons systems / Magnetismo orbital em sistemas de muitos elétrons
Neste trabalho investigamos os efeitos do magnetismo orbital sobre o gás de elétrons tridimensional e sobre íons de camadas abertas em matrizes metálicas. Derivamos uma expressão analítica fechada para a energia de troca do gás de elétrons tridimensional na presença de fortes campos magnéticos, incluindo contribuições do segundo nível de Landau
Publicado em: 2009
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2. Soluções não homogeneas das equações de Ginzburg-Landau em antiferromagnetos dopados
We propose a phenomenological model based on the Ginzburg-Landau theory of phase transitions, that describes the thermodynamic behavior of charge and spin density waves present in high-Tc doped antiferromagnets. One of the current ideas, supported by recent neutron scattering measurements, is that doping introduces charge excess that accumulates on the antif
Publicado em: 2000
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3. Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA π-stacks
In this work I develop and apply a theoretical method for calculating effective electronic couplings (or transfer integrals) between redox sites involved in hole or electron transfer reactions. The resulting methodology is a refinement and a generalization of a recently developed approach for transfer integral evaluation. In fact, it holds for any overlap be
American Institute of Physics.